CID 160835457

C117H88BN5P2 — CID 160835457

IUPAC—
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H]C([B])P.[3H]CP.c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C42H27N3.C38H28N2.C35H24.CH4BP.CH5P/c1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;2-1-3;1-2/h1-27H;3-24H,1-2H3;2-22H,1H3;1,3H2;2H2,1H3/i;;;1D;1T
InChIKeyWPNDQUVGNKUSPL-KATVBPOPSA-N
MW1639.80 g/mol
LogP31.56
Rot. Bonds8

About CID 160835457

CID 160835457 (PubChem CID 160835457) has the molecular formula C117H88BN5P2 and a molecular weight of 1639.80 g/mol.

Molecular Properties

Compound NameCID 160835457
PubChem CID160835457
Molecular FormulaC117H88BN5P2
Molecular Weight1639.80 g/mol
Exact Mass1638.68
IUPAC Name—
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H]C([B])P.[3H]CP.c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C42H27N3.C38H28N2.C35H24.CH4BP.CH5P/c1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;2-1-3;1-2/h1-27H;3-24H,1-2H3;2-22H,1H3;1,3H2;2H2,1H3/i;;;1D;1T
InChIKeyWPNDQUVGNKUSPL-KATVBPOPSA-N
XLogP31.56
TPSA24.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001639.80
LogP ≤ 531.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 160835457 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159606255
CID 159606255
9-(7-carbazol-9-yl-9,10-dinaphthalen-2-ylanthracen-2-yl)carbazole
CID 59220884
CID 159548845
CID 159548845
9-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]carbazole
CID 58876173
2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;2-tert-butyl-9,10-dinaphthalen-2-ylanthracene;9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[3,5-di(carbazol-9-yl)phenyl]carbazole;9,10-dinaphthalen-2-ylanthracene
CID 159092150
9-[3-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;2-[3-(10-methylanthracen-9-yl)phenyl]-9,10-dinaphthalen-2-ylanthracene;9-(6-methylnaphthalen-2-yl)carbazole
CID 159091690
9-[3-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]carbazole
CID 58875995
9-[6-carbazol-9-yl-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]carbazole;9-[6-carbazol-9-yl-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]carbazole;9-(6-carbazol-9-yl-9,10-dinaphthalen-2-ylanthracen-2-yl)carbazole
CID 161048661
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 59844582
3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159365234
3,6-dimethyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]carbazole;3-methyl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 157052187
3-(10-methylanthracen-9-yl)-9-naphthalen-2-ylcarbazole
CID 121339810

Frequently Asked Questions

What is the IUPAC name of CID 160835457?
The IUPAC name of CID 160835457 (CID 160835457) is not available.
What is the SMILES notation for CID 160835457?
The canonical SMILES for CID 160835457 is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.[2H]C([B])P.[3H]CP.c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of CID 160835457?
The InChIKey is WPNDQUVGNKUSPL-KATVBPOPSA-N. The full InChI is InChI=1S/C42H27N3.C38H28N2.C35H24.CH4BP.CH5P/c1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-23-14-19-32-33(20-23)35(29-18-16-25-9-3-5-11-27(25)22-29)31-13-7-6-12-30(31)34(32)28-17-15-24-8-2-4-10-26(24)21-28;2-1-3;1-2/h1-27H;3-24H,1-2H3;2-22H,1H3;1,3H2;2H2,1H3/i;;;1D;1T.
What are the key properties of CID 160835457?
CID 160835457 has a molecular weight of 1639.80 g/mol, XLogP of 31.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160835457 is sourced from PubChem (CID 160835457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).