CID 174118222

C46H31B3N2O — CID 174118222

IUPAC—
SMILES[B]C([B])(O)C([B])(C)c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H31B3N2O/c1-45(47,46(48,49)52)44-50-40-16-8-9-17-41(40)51(44)35-26-24-31(25-27-35)30-18-21-32(22-19-30)42-36-12-4-6-14-38(36)43(39-15-7-5-13-37(39)42)34-23-20-29-10-2-3-11-33(29)28-34/h2-28,52H,1H3
InChIKeyZHEOWWGZVUNKBZ-UHFFFAOYSA-N
MW660.20 g/mol
LogP9.85
Rot. Bonds6

About CID 174118222

CID 174118222 (PubChem CID 174118222) has the molecular formula C46H31B3N2O and a molecular weight of 660.20 g/mol.

Molecular Properties

Compound NameCID 174118222
PubChem CID174118222
Molecular FormulaC46H31B3N2O
Molecular Weight660.20 g/mol
Exact Mass660.27
IUPAC Name—
SMILES[B]C([B])(O)C([B])(C)c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H31B3N2O/c1-45(47,46(48,49)52)44-50-40-16-8-9-17-41(40)51(44)35-26-24-31(25-27-35)30-18-21-32(22-19-30)42-36-12-4-6-14-38(36)43(39-15-7-5-13-37(39)42)34-23-20-29-10-2-3-11-33(29)28-34/h2-28,52H,1H3
InChIKeyZHEOWWGZVUNKBZ-UHFFFAOYSA-N
XLogP9.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.20
LogP ≤ 59.85
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 174118212
CID 174118212
2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099
1-[4-(10-methylanthracen-9-yl)phenyl]-2-naphthalen-2-ylbenzimidazole
CID 58876083
1-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-2-propylbenzimidazole
CID 87412328
2-(6-naphthalen-2-yl-2-pyridinyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 143548276
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
9-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3-(10-phenylanthracen-9-yl)carbazole
CID 160550908
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)benzimidazole
CID 59010615
2-[4-[10-[6-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 58894895
CID 174119871
CID 174119871
CID 174118268
CID 174118268
9-[4-[5-(10-naphthalen-2-ylanthracen-9-yl)-3-pyridinyl]phenyl]carbazole
CID 59372038

Frequently Asked Questions

What is the IUPAC name of CID 174118222?
The IUPAC name of CID 174118222 (CID 174118222) is not available.
What is the SMILES notation for CID 174118222?
The canonical SMILES for CID 174118222 is [B]C([B])(O)C([B])(C)c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc2)cc1.
What is the InChIKey of CID 174118222?
The InChIKey is ZHEOWWGZVUNKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31B3N2O/c1-45(47,46(48,49)52)44-50-40-16-8-9-17-41(40)51(44)35-26-24-31(25-27-35)30-18-21-32(22-19-30)42-36-12-4-6-14-38(36)43(39-15-7-5-13-37(39)42)34-23-20-29-10-2-3-11-33(29)28-34/h2-28,52H,1H3.
What are the key properties of CID 174118222?
CID 174118222 has a molecular weight of 660.20 g/mol, XLogP of 9.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118222 is sourced from PubChem (CID 174118222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).