CID 174118212

C39H24B4N2O — CID 174118212

IUPAC—
SMILES[B]C([B])(O)C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C39H24B4N2O/c40-38(41,39(42,43)46)37-44-33-18-7-8-19-34(33)45(37)28-13-9-12-26(23-28)35-29-14-3-5-16-31(29)36(32-17-6-4-15-30(32)35)27-21-20-24-10-1-2-11-25(24)22-27/h1-23,46H
InChIKeyAMUHBCJWLIWCEI-UHFFFAOYSA-N
MW579.88 g/mol
LogP7.29
Rot. Bonds5

About CID 174118212

CID 174118212 (PubChem CID 174118212) has the molecular formula C39H24B4N2O and a molecular weight of 579.88 g/mol.

Molecular Properties

Compound NameCID 174118212
PubChem CID174118212
Molecular FormulaC39H24B4N2O
Molecular Weight579.88 g/mol
Exact Mass580.23
IUPAC Name—
SMILES[B]C([B])(O)C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
InChIInChI=1S/C39H24B4N2O/c40-38(41,39(42,43)46)37-44-33-18-7-8-19-34(33)45(37)28-13-9-12-26(23-28)35-29-14-3-5-16-31(29)36(32-17-6-4-15-30(32)35)27-21-20-24-10-1-2-11-25(24)22-27/h1-23,46H
InChIKeyAMUHBCJWLIWCEI-UHFFFAOYSA-N
XLogP7.29
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.88
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174118222
CID 174118222
CID 174118268
CID 174118268
1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-phenylphenyl)benzimidazole
CID 59010634
1-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-2-phenylbenzimidazole
CID 166509863
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
9-[3-[10-(3-carbazol-9-ylphenyl)-2-[10-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]anthracen-9-yl]anthracen-9-yl]phenyl]carbazole
CID 58963335
2-(6-naphthalen-2-yl-2-pyridinyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 143548276
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-[3-[6-[10-[4-(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 134414845
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenylbenzimidazole
CID 166510005
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
9-[3-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]carbazole
CID 58875995

Frequently Asked Questions

What is the IUPAC name of CID 174118212?
The IUPAC name of CID 174118212 (CID 174118212) is not available.
What is the SMILES notation for CID 174118212?
The canonical SMILES for CID 174118212 is [B]C([B])(O)C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.
What is the InChIKey of CID 174118212?
The InChIKey is AMUHBCJWLIWCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24B4N2O/c40-38(41,39(42,43)46)37-44-33-18-7-8-19-34(33)45(37)28-13-9-12-26(23-28)35-29-14-3-5-16-31(29)36(32-17-6-4-15-30(32)35)27-21-20-24-10-1-2-11-25(24)22-27/h1-23,46H.
What are the key properties of CID 174118212?
CID 174118212 has a molecular weight of 579.88 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118212 is sourced from PubChem (CID 174118212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).