CID 162219081

C126H116N14Pt — CID 162219081

IUPAC—
SMILESCCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.[Pt+2]
InChIInChI=1S/C41H34N2.C33H28N4.2C26H27N4.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;2*1-6-16(2)12-20-13-17(3)23(18(4)14-20)21-8-7-9-22-24(21)29-11-10-27-26(29)30-15-19(5)28-25(22)30;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;2*7-8,10-11,13-16H,6,12H2,1-5H3;/q;;2*-1;+2
InChIKeyPOQBVQIXQRMIQD-UHFFFAOYSA-N
MW2021.49 g/mol
LogP31.63
Rot. Bonds19

About CID 162219081

CID 162219081 (PubChem CID 162219081) has the molecular formula C126H116N14Pt and a molecular weight of 2021.49 g/mol.

Molecular Properties

Compound NameCID 162219081
PubChem CID162219081
Molecular FormulaC126H116N14Pt
Molecular Weight2021.49 g/mol
Exact Mass2019.92
IUPAC Name—
SMILESCCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.[Pt+2]
InChIInChI=1S/C41H34N2.C33H28N4.2C26H27N4.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;2*1-6-16(2)12-20-13-17(3)23(18(4)14-20)21-8-7-9-22-24(21)29-11-10-27-26(29)30-15-19(5)28-25(22)30;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;2*7-8,10-11,13-16H,6,12H2,1-5H3;/q;;2*-1;+2
InChIKeyPOQBVQIXQRMIQD-UHFFFAOYSA-N
XLogP31.63
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.49
LogP ≤ 531.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-methyl-2-propan-2-ylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 147714064
CID 59359211
CID 59359211
2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-(2-methylbutyl)phenyl]carbazole;3-(3-carbazol-9-ylphenyl)-9-[3-(2-methylbutyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(2-methylbutyl)phenyl]carbazole;2-[2,6-dimethyl-4-(2-methylbutyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;5-methyl-7-[4-(2-methylbutyl)phenyl]-2-(2-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;5-methyl-2-(2-methylphenyl)-7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(platinum(2+));2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 159812885
2-[2,6-dimethyl-4-(2-methylbutyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+);2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 59358319
CID 158664759
CID 158664759
9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]carbazole;9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(2-methylbutyl)phenyl]carbazole;5-[3-(2,7-diphenylpyrido[3,2-b]indol-5-yl)phenyl]-2,8-diphenylpyrido[3,2-b]indole;2-phenyl-5-[3-(2-phenylpyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole;8-phenyl-5-[3-(8-phenylpyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole;8-[3-(3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159188008
CID 158260442
CID 158260442
5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 163906260
5-[3-[4-[5-(3-methylpentan-3-yl)-3-phenyl-2-propan-2-yloxyphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 70882568
9-[3-carbazol-9-yl-5-[4-(2-ethyl-3,3-dimethylpentyl)phenyl]phenyl]carbazole
CID 148851607
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
8-butan-2-yl-5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 58947239

Frequently Asked Questions

What is the IUPAC name of CID 162219081?
The IUPAC name of CID 162219081 (CID 162219081) is not available.
What is the SMILES notation for CID 162219081?
The canonical SMILES for CID 162219081 is CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.[Pt+2].
What is the InChIKey of CID 162219081?
The InChIKey is POQBVQIXQRMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2.C33H28N4.2C26H27N4.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;2*1-6-16(2)12-20-13-17(3)23(18(4)14-20)21-8-7-9-22-24(21)29-11-10-27-26(29)30-15-19(5)28-25(22)30;/h4-23,25-28H,3,24H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;2*7-8,10-11,13-16H,6,12H2,1-5H3;/q;;2*-1;+2.
What are the key properties of CID 162219081?
CID 162219081 has a molecular weight of 2021.49 g/mol, XLogP of 31.63, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162219081 is sourced from PubChem (CID 162219081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).