CID 160989478

C67H48BN6PPt — CID 160989478

IUPAC—
SMILES[B]CP.[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2nn(-c3[c-]cccc3)c3ccccc23)n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C30H20N4.CH4BP.Pt/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-4-13-23(14-5-1)27-20-12-22-29(31-27)33(24-15-6-2-7-16-24)30-26-19-10-11-21-28(26)34(32-30)25-17-8-3-9-18-25;2-1-3;/h1-24H;1-13,15-17,19-22H;1,3H2;/q;-2;;+2
InChIKeyAVJHZHULMBIGMG-UHFFFAOYSA-N
MW1174.03 g/mol
LogP16.69
Rot. Bonds8

About CID 160989478

CID 160989478 (PubChem CID 160989478) has the molecular formula C67H48BN6PPt and a molecular weight of 1174.03 g/mol.

Molecular Properties

Compound NameCID 160989478
PubChem CID160989478
Molecular FormulaC67H48BN6PPt
Molecular Weight1174.03 g/mol
Exact Mass1173.34
IUPAC Name—
SMILES[B]CP.[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2nn(-c3[c-]cccc3)c3ccccc23)n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C30H20N4.CH4BP.Pt/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-4-13-23(14-5-1)27-20-12-22-29(31-27)33(24-15-6-2-7-16-24)30-26-19-10-11-21-28(26)34(32-30)25-17-8-3-9-18-25;2-1-3;/h1-24H;1-13,15-17,19-22H;1,3H2;/q;-2;;+2
InChIKeyAVJHZHULMBIGMG-UHFFFAOYSA-N
XLogP16.69
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.03
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 165164239
N-(4-carbazol-9-ylphenyl)-1-phenyl-N-(1-phenylindazol-3-yl)indazol-3-amine
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sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene
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N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
CID 159550784
CID 159550784
3-N-(4-carbazol-9-ylphenyl)-1-N,5-N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 88673333
N-phenyl-6-phenyl-N-(2-phenyl-1,2-dihydropyridin-6-yl)pyridin-2-amine;platinum(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 160989478?
The IUPAC name of CID 160989478 (CID 160989478) is not available.
What is the SMILES notation for CID 160989478?
The canonical SMILES for CID 160989478 is [B]CP.[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2nn(-c3[c-]cccc3)c3ccccc23)n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 160989478?
The InChIKey is AVJHZHULMBIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.C30H20N4.CH4BP.Pt/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-4-13-23(14-5-1)27-20-12-22-29(31-27)33(24-15-6-2-7-16-24)30-26-19-10-11-21-28(26)34(32-30)25-17-8-3-9-18-25;2-1-3;/h1-24H;1-13,15-17,19-22H;1,3H2;/q;-2;;+2.
What are the key properties of CID 160989478?
CID 160989478 has a molecular weight of 1174.03 g/mol, XLogP of 16.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160989478 is sourced from PubChem (CID 160989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).