CID 174095799

C54H27B7N2O — CID 174095799

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc4c(c3)oc3ccccc34)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C54H27B7N2O/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)32-16-9-15-30(25-32)28-11-3-1-4-12-28)31-21-24-39-38(26-31)37-19-10-18-34(29-13-5-2-6-14-29)52(37)62(39)33-22-23-36-35-17-7-8-20-40(35)64-41(36)27-33/h1-27H
InChIKeyBIZHRIHXRMWAFA-UHFFFAOYSA-N
MW795.51 g/mol
LogP6.34
Rot. Bonds5

About CID 174095799

CID 174095799 (PubChem CID 174095799) has the molecular formula C54H27B7N2O and a molecular weight of 795.51 g/mol.

Molecular Properties

Compound NameCID 174095799
PubChem CID174095799
Molecular FormulaC54H27B7N2O
Molecular Weight795.51 g/mol
Exact Mass796.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc4c(c3)oc3ccccc34)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C54H27B7N2O/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)32-16-9-15-30(25-32)28-11-3-1-4-12-28)31-21-24-39-38(26-31)37-19-10-18-34(29-13-5-2-6-14-29)52(37)62(39)33-22-23-36-35-17-7-8-20-40(35)64-41(36)27-33/h1-27H
InChIKeyBIZHRIHXRMWAFA-UHFFFAOYSA-N
XLogP6.34
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174095799 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 174095785
CID 174095785
CID 174096976
CID 174096976
CID 174095973
CID 174095973
CID 174096232
CID 174096232
CID 174096068
CID 174096068
CID 174095915
CID 174095915
6-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-1,9-diphenylcarbazole
CID 155201239
9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-1-phenylcarbazole
CID 163676020
CID 174096001
CID 174096001
CID 174104051
CID 174104051
CID 174101919
CID 174101919
CID 174095995
CID 174095995

Frequently Asked Questions

What is the IUPAC name of CID 174095799?
The IUPAC name of CID 174095799 (CID 174095799) is not available.
What is the SMILES notation for CID 174095799?
The canonical SMILES for CID 174095799 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc4c(c3)oc3ccccc34)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 174095799?
The InChIKey is BIZHRIHXRMWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27B7N2O/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)32-16-9-15-30(25-32)28-11-3-1-4-12-28)31-21-24-39-38(26-31)37-19-10-18-34(29-13-5-2-6-14-29)52(37)62(39)33-22-23-36-35-17-7-8-20-40(35)64-41(36)27-33/h1-27H.
What are the key properties of CID 174095799?
CID 174095799 has a molecular weight of 795.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095799 is sourced from PubChem (CID 174095799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).