tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)

C200H206BBrClI6N43O12V2-2 — CID 158306763

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.CCCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cn(CCCCl)nn6)nccc5[nH]4)c3c2)c1.CN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.IC(I)I.ICI.Nc1ccnc(-c2cn(CCCO)nn2)c1N.[CH2-]I.[CH3-].[V].[V]
InChIInChI=1S/C49H46N10O3.C39H36N4O3.C33H31BN2O3.C26H24ClN9.C25H22N10.C12H17BrN2O2.C10H14N6O.CHI3.CH2I2.CH2I.2CH4.CH3.2V/c1-48(2,3)62-47(61)57(4)31-33-27-35(30-50-29-33)34-21-22-42-39(28-34)43(46-52-40-23-24-51-44(45(40)53-46)41-32-58(56-54-41)25-14-26-60)55-59(42)49(36-15-8-5-9-16-36,37-17-10-6-11-18-37)38-19-12-7-13-20-38;1-38(2,3)46-37(45)42(4)26-28-22-30(25-40-24-28)29-20-21-36-34(23-29)35(27-44)41-43(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-2-4-16-11-18(14-28-13-16)17-5-6-20-19(12-17)23(34-32-20)26-30-21-7-9-29-24(25(21)31-26)22-15-36(35-33-22)10-3-8-27;1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;11-7-2-3-13-10(9(7)12)8-6-16(15-14-8)4-1-5-17;2-1(3)4;2-1-3;1-2;;;;;/h5-13,15-24,27-30,32,60H,14,25-26,31H2,1-4H3,(H,52,53);5-25,27H,26H2,1-4H3;5-23H,1-4H3;5-7,9,11-15H,2-4,8,10H2,1H3,(H,30,31)(H,32,34);3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32);5-7H,8H2,1-4H3;2-3,6,17H,1,4-5,12H2,(H2,11,13);1H;1H2;1H2;2*1H4;1H3;;/q;;;;;;;;;-1;;;-1;;
InChIKeyMDQUVSJDHBMAKG-UHFFFAOYSA-N
MW4393.62 g/mol
LogP42.47
Rot. Bonds40

About tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) (PubChem CID 158306763) has the molecular formula C200H206BBrClI6N43O12V2-2 and a molecular weight of 4393.62 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium).

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)
PubChem CID158306763
Molecular FormulaC200H206BBrClI6N43O12V2-2
Molecular Weight4393.62 g/mol
Exact Mass4389.90
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.CCCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cn(CCCCl)nn6)nccc5[nH]4)c3c2)c1.CN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.IC(I)I.ICI.Nc1ccnc(-c2cn(CCCO)nn2)c1N.[CH2-]I.[CH3-].[V].[V]
InChIInChI=1S/C49H46N10O3.C39H36N4O3.C33H31BN2O3.C26H24ClN9.C25H22N10.C12H17BrN2O2.C10H14N6O.CHI3.CH2I2.CH2I.2CH4.CH3.2V/c1-48(2,3)62-47(61)57(4)31-33-27-35(30-50-29-33)34-21-22-42-39(28-34)43(46-52-40-23-24-51-44(45(40)53-46)41-32-58(56-54-41)25-14-26-60)55-59(42)49(36-15-8-5-9-16-36,37-17-10-6-11-18-37)38-19-12-7-13-20-38;1-38(2,3)46-37(45)42(4)26-28-22-30(25-40-24-28)29-20-21-36-34(23-29)35(27-44)41-43(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-2-4-16-11-18(14-28-13-16)17-5-6-20-19(12-17)23(34-32-20)26-30-21-7-9-29-24(25(21)31-26)22-15-36(35-33-22)10-3-8-27;1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;11-7-2-3-13-10(9(7)12)8-6-16(15-14-8)4-1-5-17;2-1(3)4;2-1-3;1-2;;;;;/h5-13,15-24,27-30,32,60H,14,25-26,31H2,1-4H3,(H,52,53);5-25,27H,26H2,1-4H3;5-23H,1-4H3;5-7,9,11-15H,2-4,8,10H2,1H3,(H,30,31)(H,32,34);3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32);5-7H,8H2,1-4H3;2-3,6,17H,1,4-5,12H2,(H2,11,13);1H;1H2;1H2;2*1H4;1H3;;/q;;;;;;;;;-1;;;-1;;
InChIKeyMDQUVSJDHBMAKG-UHFFFAOYSA-N
XLogP42.47
TPSA672.67 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds40
Heavy Atoms266
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004393.62
LogP ≤ 542.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) (CID 158306763) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium).
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) is C.C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.CCCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cn(CCCCl)nn6)nccc5[nH]4)c3c2)c1.CN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)OC(C)(C)C.CN(Cc1cncc(Br)c1)C(=O)OC(C)(C)C.CN1CCCn2cc(nn2)-c2nccc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.IC(I)I.ICI.Nc1ccnc(-c2cn(CCCO)nn2)c1N.[CH2-]I.[CH3-].[V].[V].
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)?
The InChIKey is MDQUVSJDHBMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N10O3.C39H36N4O3.C33H31BN2O3.C26H24ClN9.C25H22N10.C12H17BrN2O2.C10H14N6O.CHI3.CH2I2.CH2I.2CH4.CH3.2V/c1-48(2,3)62-47(61)57(4)31-33-27-35(30-50-29-33)34-21-22-42-39(28-34)43(46-52-40-23-24-51-44(45(40)53-46)41-32-58(56-54-41)25-14-26-60)55-59(42)49(36-15-8-5-9-16-36,37-17-10-6-11-18-37)38-19-12-7-13-20-38;1-38(2,3)46-37(45)42(4)26-28-22-30(25-40-24-28)29-20-21-36-34(23-29)35(27-44)41-43(36)39(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;1-2-4-16-11-18(14-28-13-16)17-5-6-20-19(12-17)23(34-32-20)26-30-21-7-9-29-24(25(21)31-26)22-15-36(35-33-22)10-3-8-27;1-34-7-2-8-35-14-21(31-33-35)23-24-20(5-6-27-23)28-25(29-24)22-18-10-16(3-4-19(18)30-32-22)17-9-15(13-34)11-26-12-17;1-12(2,3)17-11(16)15(4)8-9-5-10(13)7-14-6-9;11-7-2-3-13-10(9(7)12)8-6-16(15-14-8)4-1-5-17;2-1(3)4;2-1-3;1-2;;;;;/h5-13,15-24,27-30,32,60H,14,25-26,31H2,1-4H3,(H,52,53);5-25,27H,26H2,1-4H3;5-23H,1-4H3;5-7,9,11-15H,2-4,8,10H2,1H3,(H,30,31)(H,32,34);3-6,9-12,14H,2,7-8,13H2,1H3,(H,28,29)(H,30,32);5-7H,8H2,1-4H3;2-3,6,17H,1,4-5,12H2,(H2,11,13);1H;1H2;1H2;2*1H4;1H3;;/q;;;;;;;;;-1;;;-1;;.
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium)?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) has a molecular weight of 4393.62 g/mol, XLogP of 42.47, 40 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]methyl]-N-methylcarbamate;tert-butyl N-[[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl]-N-methylcarbamate;carbanide;4-[1-(3-chloropropyl)triazol-4-yl]-2-[5-(5-propyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine;3-[4-(3,4-diamino-2-pyridinyl)triazol-1-yl]propan-1-ol;diiodomethane;iodoform;iodomethane;methane;17-methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;bis(vanadium) is sourced from PubChem (CID 158306763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).