CID 159199096

C339H263B5Br6Cl3IN9NaO21P5PdS — CID 159199096

IUPAC—
SMILESBrc1cc2c(c3c1oc1ccccc13)Cc1ccccc1-2.Brc1cc2c3ccccc3n(-c3ccccc3)c2c2c1oc1ccccc12.Brc1ccc2oc3ccccc3c2c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)OC1(C)C.Clc1cc(Br)cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)c1.Clc1cc(Br)cc(Br)c1.Ic1ccccc1.O.O=[N+]([O-])c1ccccc1-c1ccc2oc3ccccc3c2c1.O=[N+]([O-])c1ccccc1O[B]O.[2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3oc3ccccc34)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccccc3)cc2)c([2H])c1[2H].[B]=NS.[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1c-2ccc2oc3ccccc3c12
InChIInChI=1S/C48H31ClN2O.C30H26BNO3.C30H17BrClNO.C24H14BrNO.C19H11BrO.C19H12O.C18H11NO3.C18H15N.5C18H15P.C12H24B2O4.C12H7BrO.C6H5BNO4.C6H3Br2Cl.C6H5I.CH4.BHNS.Na.H2O.Pd/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46;1-29(2)30(3,4)35-31(34-29)23-18-22-20-14-8-10-16-24(20)32(19-12-6-5-7-13-19)27(22)26-21-15-9-11-17-25(21)33-28(23)26;31-19-14-18(15-20(32)16-19)24-17-25-22-10-4-6-12-26(22)33(21-8-2-1-3-9-21)29(25)28-23-11-5-7-13-27(23)34-30(24)28;25-19-14-18-16-10-4-6-12-20(16)26(15-8-2-1-3-9-15)23(18)22-17-11-5-7-13-21(17)27-24(19)22;20-16-10-14-12-6-2-1-5-11(12)9-15(14)18-13-7-3-4-8-17(13)21-19(16)18;1-2-6-13-12(5-1)11-16-14(13)9-10-18-19(16)15-7-3-4-8-17(15)20-18;20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18;1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;9-7-12-6-4-2-1-3-5(6)8(10)11;7-4-1-5(8)3-6(9)2-4;7-6-4-2-1-3-5-6;;1-2-3;;;/h1-31H;5-18H,1-4H3;1-17H;1-14H;1-8,10H,9H2;1-10H,11H2;1-11H;1-14,19H;5*1-15H;1-8H3;1-7H;1-4,9H;1-3H;1-5H;1H4;3H;;1H2;/i2D,6D,7D,16D,17D;;;;;;;2D,5D,6D,9D,10D;;;;;;;;;;;;;;;
InChIKeyKZHPPEJJVBGNOO-RTWYACGOSA-N
MW5892.03 g/mol
LogP89.76
Rot. Bonds35

About CID 159199096

CID 159199096 (PubChem CID 159199096) has the molecular formula C339H263B5Br6Cl3IN9NaO21P5PdS and a molecular weight of 5892.03 g/mol.

Molecular Properties

Compound NameCID 159199096
PubChem CID159199096
Molecular FormulaC339H263B5Br6Cl3IN9NaO21P5PdS
Molecular Weight5892.03 g/mol
Exact Mass5881.14
IUPAC Name—
SMILESBrc1cc2c(c3c1oc1ccccc13)Cc1ccccc1-2.Brc1cc2c3ccccc3n(-c3ccccc3)c2c2c1oc1ccccc12.Brc1ccc2oc3ccccc3c2c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)OC1(C)C.Clc1cc(Br)cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)c1.Clc1cc(Br)cc(Br)c1.Ic1ccccc1.O.O=[N+]([O-])c1ccccc1-c1ccc2oc3ccccc3c2c1.O=[N+]([O-])c1ccccc1O[B]O.[2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3oc3ccccc34)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccccc3)cc2)c([2H])c1[2H].[B]=NS.[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1c-2ccc2oc3ccccc3c12
InChIInChI=1S/C48H31ClN2O.C30H26BNO3.C30H17BrClNO.C24H14BrNO.C19H11BrO.C19H12O.C18H11NO3.C18H15N.5C18H15P.C12H24B2O4.C12H7BrO.C6H5BNO4.C6H3Br2Cl.C6H5I.CH4.BHNS.Na.H2O.Pd/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46;1-29(2)30(3,4)35-31(34-29)23-18-22-20-14-8-10-16-24(20)32(19-12-6-5-7-13-19)27(22)26-21-15-9-11-17-25(21)33-28(23)26;31-19-14-18(15-20(32)16-19)24-17-25-22-10-4-6-12-26(22)33(21-8-2-1-3-9-21)29(25)28-23-11-5-7-13-27(23)34-30(24)28;25-19-14-18-16-10-4-6-12-20(16)26(15-8-2-1-3-9-15)23(18)22-17-11-5-7-13-21(17)27-24(19)22;20-16-10-14-12-6-2-1-5-11(12)9-15(14)18-13-7-3-4-8-17(13)21-19(16)18;1-2-6-13-12(5-1)11-16-14(13)9-10-18-19(16)15-7-3-4-8-17(15)20-18;20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18;1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;9-7-12-6-4-2-1-3-5(6)8(10)11;7-4-1-5(8)3-6(9)2-4;7-6-4-2-1-3-5-6;;1-2-3;;;/h1-31H;5-18H,1-4H3;1-17H;1-14H;1-8,10H,9H2;1-10H,11H2;1-11H;1-14,19H;5*1-15H;1-8H3;1-7H;1-4,9H;1-3H;1-5H;1H4;3H;;1H2;/i2D,6D,7D,16D,17D;;;;;;;2D,5D,6D,9D,10D;;;;;;;;;;;;;;;
InChIKeyKZHPPEJJVBGNOO-RTWYACGOSA-N
XLogP89.76
TPSA355.09 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms392
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005892.03
LogP ≤ 589.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

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Related Compounds

N-(3-chloro-5-naphthalen-1-ylphenyl)-N-phenyldibenzofuran-2-amine;3-N-dibenzofuran-2-yl-5-naphthalen-1-yl-1-N-(2,3,4,5,6-pentadeuteriophenyl)-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine;2,3,4,5,6-pentadeuterio-N-(4-phenylphenyl)aniline
CID 163838546
3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275240
3-chloro-N-phenyl-5-[4-(12-phenyl-7H-indeno[1,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane
CID 142290518
1-bromo-4-(4-iodophenyl)benzene;1-bromo-2-nitrobenzene;9-[4-(4-bromophenyl)phenyl]carbazole;9H-fluorene;1-nitro-2-phenylbenzene;phenylboronic acid;triphenylphosphane
CID 159136045
4-(9-dibenzofuran-2-ylfluoren-9-yl)-N,N-diphenylaniline;3-[3-(9-dibenzofuran-2-ylfluoren-9-yl)phenyl]-9-phenylcarbazole;2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-4-amine
CID 160796403
beryllium;2-bromodibenzofuran;2-bromodibenzothiophene;9-bromo-7-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]carbazole;2-(4-bromo-2-nitrophenyl)dibenzofuran;2-dibenzofuran-2-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2-nitrobenzene;7,9-dihydrofluoreno[2,3-b][1]benzofuran-9-ide;hydride;triphenylphosphane
CID 159348269
5-[9,9-dimethyl-7-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)fluoren-3-yl]-1-N,3-N-diphenyl-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 162465047
3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine
CID 162465032
4-phenyl-N-[4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 135225140
12-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 134530401
N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzofuro[3,2-a]carbazol-6-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 122578447
3-[3-(3-bromo-5-dibenzofuran-4-ylphenyl)phenyl]-N,N-diphenylaniline;3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]-N,N-diphenylaniline;2-dibenzofuran-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[3-(3,5-dibromophenyl)phenyl]-N,N-diphenylaniline;N,N-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;methane;4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile;N,N,3-triphenylaniline
CID 161241442

Frequently Asked Questions

What is the IUPAC name of CID 159199096?
The IUPAC name of CID 159199096 (CID 159199096) is not available.
What is the SMILES notation for CID 159199096?
The canonical SMILES for CID 159199096 is Brc1cc2c(c3c1oc1ccccc13)Cc1ccccc1-2.Brc1cc2c3ccccc3n(-c3ccccc3)c2c2c1oc1ccccc12.Brc1ccc2oc3ccccc3c2c1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)OC1(C)C.Clc1cc(Br)cc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2oc2ccccc23)c1.Clc1cc(Br)cc(Br)c1.Ic1ccccc1.O.O=[N+]([O-])c1ccccc1-c1ccc2oc3ccccc3c2c1.O=[N+]([O-])c1ccccc1O[B]O.[2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cc(Cl)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3oc3ccccc34)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccccc3)cc2)c([2H])c1[2H].[B]=NS.[Na].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1c-2ccc2oc3ccccc3c12.
What is the InChIKey of CID 159199096?
The InChIKey is KZHPPEJJVBGNOO-RTWYACGOSA-N. The full InChI is InChI=1S/C48H31ClN2O.C30H26BNO3.C30H17BrClNO.C24H14BrNO.C19H11BrO.C19H12O.C18H11NO3.C18H15N.5C18H15P.C12H24B2O4.C12H7BrO.C6H5BNO4.C6H3Br2Cl.C6H5I.CH4.BHNS.Na.H2O.Pd/c49-35-28-34(29-39(30-35)50(36-16-6-2-7-17-36)38-26-24-33(25-27-38)32-14-4-1-5-15-32)42-31-43-40-20-10-12-22-44(40)51(37-18-8-3-9-19-37)47(43)46-41-21-11-13-23-45(41)52-48(42)46;1-29(2)30(3,4)35-31(34-29)23-18-22-20-14-8-10-16-24(20)32(19-12-6-5-7-13-19)27(22)26-21-15-9-11-17-25(21)33-28(23)26;31-19-14-18(15-20(32)16-19)24-17-25-22-10-4-6-12-26(22)33(21-8-2-1-3-9-21)29(25)28-23-11-5-7-13-27(23)34-30(24)28;25-19-14-18-16-10-4-6-12-20(16)26(15-8-2-1-3-9-15)23(18)22-17-11-5-7-13-21(17)27-24(19)22;20-16-10-14-12-6-2-1-5-11(12)9-15(14)18-13-7-3-4-8-17(13)21-19(16)18;1-2-6-13-12(5-1)11-16-14(13)9-10-18-19(16)15-7-3-4-8-17(15)20-18;20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18;1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;9-7-12-6-4-2-1-3-5(6)8(10)11;7-4-1-5(8)3-6(9)2-4;7-6-4-2-1-3-5-6;;1-2-3;;;/h1-31H;5-18H,1-4H3;1-17H;1-14H;1-8,10H,9H2;1-10H,11H2;1-11H;1-14,19H;5*1-15H;1-8H3;1-7H;1-4,9H;1-3H;1-5H;1H4;3H;;1H2;/i2D,6D,7D,16D,17D;;;;;;;2D,5D,6D,9D,10D;;;;;;;;;;;;;;;.
What are the key properties of CID 159199096?
CID 159199096 has a molecular weight of 5892.03 g/mol, XLogP of 89.76, 35 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159199096 is sourced from PubChem (CID 159199096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).