CID 174095915

C60H32B7N3 — CID 174095915

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C60H32B7N3/c61-52-49(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)70(59)39-24-20-35(21-25-39)33-12-4-1-5-13-33)37-23-28-46-43(30-37)42-27-22-36(34-14-6-2-7-15-34)31-48(42)69(46)40-26-29-47-44(32-40)41-18-10-11-19-45(41)68(47)38-16-8-3-9-17-38/h1-32H
InChIKeyXMBQRNSCASYJNX-UHFFFAOYSA-N
MW870.62 g/mol
LogP7.54
Rot. Bonds6

About CID 174095915

CID 174095915 (PubChem CID 174095915) has the molecular formula C60H32B7N3 and a molecular weight of 870.62 g/mol.

Molecular Properties

Compound NameCID 174095915
PubChem CID174095915
Molecular FormulaC60H32B7N3
Molecular Weight870.62 g/mol
Exact Mass871.32
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C60H32B7N3/c61-52-49(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)70(59)39-24-20-35(21-25-39)33-12-4-1-5-13-33)37-23-28-46-43(30-37)42-27-22-36(34-14-6-2-7-15-34)31-48(42)69(46)40-26-29-47-44(32-40)41-18-10-11-19-45(41)68(47)38-16-8-3-9-17-38/h1-32H
InChIKeyXMBQRNSCASYJNX-UHFFFAOYSA-N
XLogP7.54
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174095915 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 174095857
CID 174095857
CID 174096689
CID 174096689
CID 174096068
CID 174096068
CID 174096001
CID 174096001
CID 174095973
CID 174095973
CID 174095785
CID 174095785
6-(4-carbazol-9-ylphenyl)-2,9-diphenylcarbazole
CID 126682018
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 166037407
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
CID 174100891
CID 174100891
2-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162164191

Frequently Asked Questions

What is the IUPAC name of CID 174095915?
The IUPAC name of CID 174095915 (CID 174095915) is not available.
What is the SMILES notation for CID 174095915?
The canonical SMILES for CID 174095915 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174095915?
The InChIKey is XMBQRNSCASYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32B7N3/c61-52-49(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)70(59)39-24-20-35(21-25-39)33-12-4-1-5-13-33)37-23-28-46-43(30-37)42-27-22-36(34-14-6-2-7-15-34)31-48(42)69(46)40-26-29-47-44(32-40)41-18-10-11-19-45(41)68(47)38-16-8-3-9-17-38/h1-32H.
What are the key properties of CID 174095915?
CID 174095915 has a molecular weight of 870.62 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095915 is sourced from PubChem (CID 174095915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).