CID 174101045

C54H30B5N7 — CID 174101045

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4)cc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-23-11-4-12-24-34)63-53(65-54)39-29-38(52-61-49(32-19-7-2-8-20-32)60-50(62-52)33-21-9-3-10-22-33)37(31-17-5-1-6-18-31)30-42(39)66-40-27-15-13-25-35(40)36-26-14-16-28-41(36)66/h1-30H
InChIKeyAEKRXDHWTMHFLH-UHFFFAOYSA-N
MW830.94 g/mol
LogP6.79
Rot. Bonds8

About CID 174101045

CID 174101045 (PubChem CID 174101045) has the molecular formula C54H30B5N7 and a molecular weight of 830.94 g/mol.

Molecular Properties

Compound NameCID 174101045
PubChem CID174101045
Molecular FormulaC54H30B5N7
Molecular Weight830.94 g/mol
Exact Mass831.30
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4)cc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-23-11-4-12-24-34)63-53(65-54)39-29-38(52-61-49(32-19-7-2-8-20-32)60-50(62-52)33-21-9-3-10-22-33)37(31-17-5-1-6-18-31)30-42(39)66-40-27-15-13-25-35(40)36-26-14-16-28-41(36)66/h1-30H
InChIKeyAEKRXDHWTMHFLH-UHFFFAOYSA-N
XLogP6.79
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 174101045 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 174289219
CID 174289219
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903092
9-[4-carbazol-9-yl-2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146472254
9-[5-carbazol-9-yl-2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 135131262
CID 174289350
CID 174289350
CID 174101001
CID 174101001
CID 174101042
CID 174101042
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
9-[3-carbazol-9-yl-2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 142508176
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170244460
9-[4-phenyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]carbazole
CID 170659128
9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-1-phenylnaphthalen-2-yl]carbazole
CID 170658621

Frequently Asked Questions

What is the IUPAC name of CID 174101045?
The IUPAC name of CID 174101045 (CID 174101045) is not available.
What is the SMILES notation for CID 174101045?
The canonical SMILES for CID 174101045 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccccc4)cc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174101045?
The InChIKey is AEKRXDHWTMHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-23-11-4-12-24-34)63-53(65-54)39-29-38(52-61-49(32-19-7-2-8-20-32)60-50(62-52)33-21-9-3-10-22-33)37(31-17-5-1-6-18-31)30-42(39)66-40-27-15-13-25-35(40)36-26-14-16-28-41(36)66/h1-30H.
What are the key properties of CID 174101045?
CID 174101045 has a molecular weight of 830.94 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101045 is sourced from PubChem (CID 174101045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).