5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)

C320H273BBr4I10N33O14V4-4 — CID 158879664

IUPAC5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)
SMILESCC(I)(I)I.CC(I)I.CC1(C)OB(c2cncc(O)c2)OC1(C)C.CCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.COC(=O)CCc1cccc(-c2cccc(N)c2N)c1.C[CH-]I.C[CH-]I.I[V](I)I.O=C=O.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(-c6cncc(O)c6)cc45)nc23)c1.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.Oc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cccc(CCCBr)c5)cccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[CH2-]C.[V].[V].[V].c1cc2cc(c1)-c1cccc3[nH]c(nc13)-c1n[nH]c3ccc(cc13)-c1cncc(c1)OCCC2.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc3c4cc(ccc42)-c2cncc(c2)OCCCc2cccc(c2)-c2cccc4[nH]c-3nc24)cc1
InChIInChI=1S/C47H36BrN5O.C47H37N5O2.C47H35N5O.C42H33BrN4O.C42H33BrN4.C28H21N5O.C27H19BrN2O.C16H18N2O2.C11H16BNO3.C2H3I3.C2H4I2.2C2H4I.2C2H5.CO2.3HI.4V/c48-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)51-46(50-42)45-41-29-33(35-28-39(54)31-49-30-35)24-25-43(41)53(52-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;53-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)50-46(49-42)45-41-29-33(35-28-39(54)31-48-30-35)24-25-43(41)52(51-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;1-4-16-36(17-5-1)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)52-43-25-24-33-29-41(43)45(51-52)46-49-42-23-11-22-40(44(42)50-46)34-15-10-13-32(27-34)14-12-26-53-39-28-35(33)30-48-31-39;43-34-24-25-38-36(28-34)40(41-44-37-23-11-22-35(39(37)45-41)30-15-10-13-29(27-30)14-12-26-48)46-47(38)42(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-8-3-9-21-33;1-2-14-29-15-12-16-30(27-29)35-23-13-24-37-39(35)45-41(44-37)40-36-28-34(43)25-26-38(36)47(46-40)42(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;1-4-17-5-3-11-34-21-13-20(15-29-16-21)18-9-10-24-23(14-18)27(33-32-24)28-30-25-8-2-7-22(26(25)31-28)19(6-1)12-17;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-20-15(19)9-8-11-4-2-5-12(10-11)13-6-3-7-14(17)16(13)18;1-10(2)11(3,4)16-12(15-10)8-5-9(14)7-13-6-8;1-2(3,4)5;1-2(3)4;2*1-2-3;2*1-2;2-1-3;;;;;;;/h1-11,13,15-25,27-31,54H,12,14,26H2,(H,50,51);1-11,13,15-25,27-31,53-54H,12,14,26H2,(H,49,50);1-11,13,15-25,27-31H,12,14,26H2,(H,49,50);1-11,13,15-25,27-28,48H,12,14,26H2,(H,44,45);3-13,15-28H,2,14H2,1H3,(H,44,45);1-2,4,6-10,12-16H,3,5,11H2,(H,30,31)(H,32,33);1-19H;2-7,10H,8-9,17-18H2,1H3;5-7,14H,1-4H3;1H3;2H,1H3;2*2H,1H3;2*1H2,2H3;;3*1H;;;;/q;;;;;;;;;;;4*-1;;;;;;;;+3/p-3
InChIKeyKNTKUVXZIJJPMZ-UHFFFAOYSA-K
MW6608.17 g/mol
LogP80.45
Rot. Bonds51

About 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)

5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) (PubChem CID 158879664) has the molecular formula C320H273BBr4I10N33O14V4-4 and a molecular weight of 6608.17 g/mol. Its IUPAC name is 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium).

Molecular Properties

Compound Name5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)
PubChem CID158879664
Molecular FormulaC320H273BBr4I10N33O14V4-4
Molecular Weight6608.17 g/mol
Exact Mass6600.67
IUPAC Name5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)
SMILESCC(I)(I)I.CC(I)I.CC1(C)OB(c2cncc(O)c2)OC1(C)C.CCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.COC(=O)CCc1cccc(-c2cccc(N)c2N)c1.C[CH-]I.C[CH-]I.I[V](I)I.O=C=O.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(-c6cncc(O)c6)cc45)nc23)c1.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.Oc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cccc(CCCBr)c5)cccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[CH2-]C.[V].[V].[V].c1cc2cc(c1)-c1cccc3[nH]c(nc13)-c1n[nH]c3ccc(cc13)-c1cncc(c1)OCCC2.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc3c4cc(ccc42)-c2cncc(c2)OCCCc2cccc(c2)-c2cccc4[nH]c-3nc24)cc1
InChIInChI=1S/C47H36BrN5O.C47H37N5O2.C47H35N5O.C42H33BrN4O.C42H33BrN4.C28H21N5O.C27H19BrN2O.C16H18N2O2.C11H16BNO3.C2H3I3.C2H4I2.2C2H4I.2C2H5.CO2.3HI.4V/c48-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)51-46(50-42)45-41-29-33(35-28-39(54)31-49-30-35)24-25-43(41)53(52-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;53-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)50-46(49-42)45-41-29-33(35-28-39(54)31-48-30-35)24-25-43(41)52(51-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;1-4-16-36(17-5-1)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)52-43-25-24-33-29-41(43)45(51-52)46-49-42-23-11-22-40(44(42)50-46)34-15-10-13-32(27-34)14-12-26-53-39-28-35(33)30-48-31-39;43-34-24-25-38-36(28-34)40(41-44-37-23-11-22-35(39(37)45-41)30-15-10-13-29(27-30)14-12-26-48)46-47(38)42(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-8-3-9-21-33;1-2-14-29-15-12-16-30(27-29)35-23-13-24-37-39(35)45-41(44-37)40-36-28-34(43)25-26-38(36)47(46-40)42(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;1-4-17-5-3-11-34-21-13-20(15-29-16-21)18-9-10-24-23(14-18)27(33-32-24)28-30-25-8-2-7-22(26(25)31-28)19(6-1)12-17;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-20-15(19)9-8-11-4-2-5-12(10-11)13-6-3-7-14(17)16(13)18;1-10(2)11(3,4)16-12(15-10)8-5-9(14)7-13-6-8;1-2(3,4)5;1-2(3)4;2*1-2-3;2*1-2;2-1-3;;;;;;;/h1-11,13,15-25,27-31,54H,12,14,26H2,(H,50,51);1-11,13,15-25,27-31,53-54H,12,14,26H2,(H,49,50);1-11,13,15-25,27-31H,12,14,26H2,(H,49,50);1-11,13,15-25,27-28,48H,12,14,26H2,(H,44,45);3-13,15-28H,2,14H2,1H3,(H,44,45);1-2,4,6-10,12-16H,3,5,11H2,(H,30,31)(H,32,33);1-19H;2-7,10H,8-9,17-18H2,1H3;5-7,14H,1-4H3;1H3;2H,1H3;2*2H,1H3;2*1H2,2H3;;3*1H;;;;/q;;;;;;;;;;;4*-1;;;;;;;;+3/p-3
InChIKeyKNTKUVXZIJJPMZ-UHFFFAOYSA-K
XLogP80.45
TPSA639.75 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds51
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006608.17
LogP ≤ 580.45
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Analyze 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) with MolForge

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What is the IUPAC name of 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)?
The IUPAC name of 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) (CID 158879664) is 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium).
What is the SMILES notation for 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)?
The canonical SMILES for 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) is CC(I)(I)I.CC(I)I.CC1(C)OB(c2cncc(O)c2)OC1(C)C.CCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.COC(=O)CCc1cccc(-c2cccc(N)c2N)c1.C[CH-]I.C[CH-]I.I[V](I)I.O=C=O.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(-c6cncc(O)c6)cc45)nc23)c1.OCCCc1cccc(-c2cccc3[nH]c(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ccc(Br)cc45)nc23)c1.Oc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cccc(CCCBr)c5)cccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[CH2-]C.[V].[V].[V].c1cc2cc(c1)-c1cccc3[nH]c(nc13)-c1n[nH]c3ccc(cc13)-c1cncc(c1)OCCC2.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc3c4cc(ccc42)-c2cncc(c2)OCCCc2cccc(c2)-c2cccc4[nH]c-3nc24)cc1.
What is the InChIKey of 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)?
The InChIKey is KNTKUVXZIJJPMZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H36BrN5O.C47H37N5O2.C47H35N5O.C42H33BrN4O.C42H33BrN4.C28H21N5O.C27H19BrN2O.C16H18N2O2.C11H16BNO3.C2H3I3.C2H4I2.2C2H4I.2C2H5.CO2.3HI.4V/c48-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)51-46(50-42)45-41-29-33(35-28-39(54)31-49-30-35)24-25-43(41)53(52-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;53-26-12-14-32-13-10-15-34(27-32)40-22-11-23-42-44(40)50-46(49-42)45-41-29-33(35-28-39(54)31-48-30-35)24-25-43(41)52(51-45)47(36-16-4-1-5-17-36,37-18-6-2-7-19-37)38-20-8-3-9-21-38;1-4-16-36(17-5-1)47(37-18-6-2-7-19-37,38-20-8-3-9-21-38)52-43-25-24-33-29-41(43)45(51-52)46-49-42-23-11-22-40(44(42)50-46)34-15-10-13-32(27-34)14-12-26-53-39-28-35(33)30-48-31-39;43-34-24-25-38-36(28-34)40(41-44-37-23-11-22-35(39(37)45-41)30-15-10-13-29(27-30)14-12-26-48)46-47(38)42(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-8-3-9-21-33;1-2-14-29-15-12-16-30(27-29)35-23-13-24-37-39(35)45-41(44-37)40-36-28-34(43)25-26-38(36)47(46-40)42(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;1-4-17-5-3-11-34-21-13-20(15-29-16-21)18-9-10-24-23(14-18)27(33-32-24)28-30-25-8-2-7-22(26(25)31-28)19(6-1)12-17;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-20-15(19)9-8-11-4-2-5-12(10-11)13-6-3-7-14(17)16(13)18;1-10(2)11(3,4)16-12(15-10)8-5-9(14)7-13-6-8;1-2(3,4)5;1-2(3)4;2*1-2-3;2*1-2;2-1-3;;;;;;;/h1-11,13,15-25,27-31,54H,12,14,26H2,(H,50,51);1-11,13,15-25,27-31,53-54H,12,14,26H2,(H,49,50);1-11,13,15-25,27-31H,12,14,26H2,(H,49,50);1-11,13,15-25,27-28,48H,12,14,26H2,(H,44,45);3-13,15-28H,2,14H2,1H3,(H,44,45);1-2,4,6-10,12-16H,3,5,11H2,(H,30,31)(H,32,33);1-19H;2-7,10H,8-9,17-18H2,1H3;5-7,14H,1-4H3;1H3;2H,1H3;2*2H,1H3;2*1H2,2H3;;3*1H;;;;/q;;;;;;;;;;;4*-1;;;;;;;;+3/p-3.
What are the key properties of 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium)?
5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) has a molecular weight of 6608.17 g/mol, XLogP of 80.45, 51 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(3-propylphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;5-[3-[4-[3-(3-bromopropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;5-bromo-1-tritylindazole-3-carbaldehyde;3-[3-[2-(5-bromo-1-tritylindazol-3-yl)-1H-benzimidazol-4-yl]phenyl]propan-1-ol;carbon dioxide;1,1-diiodoethane;ethane;5-[3-[4-[3-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]-1-tritylindazol-5-yl]pyridin-3-ol;iodoethane;methyl 3-[3-(2,3-diaminophenyl)phenyl]propanoate;18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol;1,1,1-triiodoethane;triiodovanadium;28-trityl-18-oxa-3,21,28,29,34-pentazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24(31),25,27(30)-tetradecaene;tris(vanadium) is sourced from PubChem (CID 158879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).