CID 174096545

C57H30B6N4O — CID 174096545

IUPAC—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4ccccc4-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1
InChIInChI=1S/C57H30B6N4O/c58-43-29-45(60)52-48(50(43)62)49-51(63)44(59)30-46(61)53(49)67(52)35-27-41(31-14-4-1-5-15-31)54-42(28-35)39-25-24-34(26-47(39)68-54)36-20-10-11-21-37(36)38-22-12-13-23-40(38)57-65-55(32-16-6-2-7-17-32)64-56(66-57)33-18-8-3-9-19-33/h1-30H
InChIKeySWRXDBWKZHEMPR-UHFFFAOYSA-N
MW851.77 g/mol
LogP7.63
Rot. Bonds7

About CID 174096545

CID 174096545 (PubChem CID 174096545) has the molecular formula C57H30B6N4O and a molecular weight of 851.77 g/mol.

Molecular Properties

Compound NameCID 174096545
PubChem CID174096545
Molecular FormulaC57H30B6N4O
Molecular Weight851.77 g/mol
Exact Mass852.30
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4ccccc4-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1
InChIInChI=1S/C57H30B6N4O/c58-43-29-45(60)52-48(50(43)62)49-51(63)44(59)30-46(61)53(49)67(52)35-27-41(31-14-4-1-5-15-31)54-42(28-35)39-25-24-34(26-47(39)68-54)36-20-10-11-21-37(36)38-22-12-13-23-40(38)57-65-55(32-16-6-2-7-17-32)64-56(66-57)33-18-8-3-9-19-33/h1-30H
InChIKeySWRXDBWKZHEMPR-UHFFFAOYSA-N
XLogP7.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.77
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174096545 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 174096675
CID 174096675
9-[4-phenyl-7-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 170078239
9-[7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
CID 166495859
CID 174101611
CID 174101611
9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
CID 166495942
9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole
CID 169007877
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
2-dibenzofuran-4-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160184
2-(6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377164
9-[4-[2-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 170228264
2-[6-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773535
7-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]benzo[c]carbazole
CID 166496105

Frequently Asked Questions

What is the IUPAC name of CID 174096545?
The IUPAC name of CID 174096545 (CID 174096545) is not available.
What is the SMILES notation for CID 174096545?
The canonical SMILES for CID 174096545 is [B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4ccccc4-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1.
What is the InChIKey of CID 174096545?
The InChIKey is SWRXDBWKZHEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30B6N4O/c58-43-29-45(60)52-48(50(43)62)49-51(63)44(59)30-46(61)53(49)67(52)35-27-41(31-14-4-1-5-15-31)54-42(28-35)39-25-24-34(26-47(39)68-54)36-20-10-11-21-37(36)38-22-12-13-23-40(38)57-65-55(32-16-6-2-7-17-32)64-56(66-57)33-18-8-3-9-19-33/h1-30H.
What are the key properties of CID 174096545?
CID 174096545 has a molecular weight of 851.77 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096545 is sourced from PubChem (CID 174096545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).