CID 163791433

C86H71BN4OPPt2- — CID 163791433

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(-c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[B]CP.[Pt].[Pt].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C49H43N2O.C36H24N2.CH4BP.2Pt/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-43(51-44(30-34)40-20-9-12-23-45(40)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)41-21-10-7-18-38(41)39-19-8-11-22-42(39)49;1-5-13-33-29(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;2-1-3;;/h7-25,27-31,52H,1-6H3;1-24H;1,3H2;;/q-1;;;;
InChIKeyPGDCNPHQCGRTNS-UHFFFAOYSA-N
MW1608.48 g/mol
LogP21.47
Rot. Bonds8

About CID 163791433

CID 163791433 (PubChem CID 163791433) has the molecular formula C86H71BN4OPPt2- and a molecular weight of 1608.48 g/mol.

Molecular Properties

Compound NameCID 163791433
PubChem CID163791433
Molecular FormulaC86H71BN4OPPt2-
Molecular Weight1608.48 g/mol
Exact Mass1607.48
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(-c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[B]CP.[Pt].[Pt].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C49H43N2O.C36H24N2.CH4BP.2Pt/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-43(51-44(30-34)40-20-9-12-23-45(40)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)41-21-10-7-18-38(41)39-19-8-11-22-42(39)49;1-5-13-33-29(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;2-1-3;;/h7-25,27-31,52H,1-6H3;1-24H;1,3H2;;/q-1;;;;
InChIKeyPGDCNPHQCGRTNS-UHFFFAOYSA-N
XLogP21.47
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001608.48
LogP ≤ 521.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 170542300
2-[6-[3-[4-[9-[4-(5-tert-butyl-2-pyridinyl)phenyl]carbazol-1-yl]-2-pyridinyl]benzene-2-id-1-yl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol;platinum
CID 170676723
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-[4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-1-yl]-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 170676719
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-methyl-9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168803349
2-[6-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol;platinum
CID 162471850
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenyl-2-propan-2-ylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168803410
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168803422
2,4-ditert-butyl-6-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 176614220
2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
CID 159418074
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(4-phenylfuro[3,2-b]indol-5-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168803320
2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
CID 170542382
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
CID 170542380

Frequently Asked Questions

What is the IUPAC name of CID 163791433?
The IUPAC name of CID 163791433 (CID 163791433) is not available.
What is the SMILES notation for CID 163791433?
The canonical SMILES for CID 163791433 is CC(C)(C)c1cc(-c2cc(-c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[B]CP.[Pt].[Pt].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 163791433?
The InChIKey is PGDCNPHQCGRTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N2O.C36H24N2.CH4BP.2Pt/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-43(51-44(30-34)40-20-9-12-23-45(40)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)41-21-10-7-18-38(41)39-19-8-11-22-42(39)49;1-5-13-33-29(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;2-1-3;;/h7-25,27-31,52H,1-6H3;1-24H;1,3H2;;/q-1;;;;.
What are the key properties of CID 163791433?
CID 163791433 has a molecular weight of 1608.48 g/mol, XLogP of 21.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163791433 is sourced from PubChem (CID 163791433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).