CID 174119871

C34H22B2N2O — CID 174119871

IUPAC—
SMILES[B]C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C34H22B2N2O/c35-34(36,39)33-37-29-16-8-9-17-30(29)38(33)32-27-14-6-4-12-25(27)31(26-13-5-7-15-28(26)32)24-20-18-23(19-21-24)22-10-2-1-3-11-22/h1-21,39H
InChIKeyIDNJWCAEEUCSJU-UHFFFAOYSA-N
MW496.19 g/mol
LogP7.11
Rot. Bonds4

About CID 174119871

CID 174119871 (PubChem CID 174119871) has the molecular formula C34H22B2N2O and a molecular weight of 496.19 g/mol.

Molecular Properties

Compound NameCID 174119871
PubChem CID174119871
Molecular FormulaC34H22B2N2O
Molecular Weight496.19 g/mol
Exact Mass496.19
IUPAC Name—
SMILES[B]C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C34H22B2N2O/c35-34(36,39)33-37-29-16-8-9-17-30(29)38(33)32-27-14-6-4-12-25(27)31(26-13-5-7-15-28(26)32)24-20-18-23(19-21-24)22-10-2-1-3-11-22/h1-21,39H
InChIKeyIDNJWCAEEUCSJU-UHFFFAOYSA-N
XLogP7.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.19
LogP ≤ 57.11
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 174119899
CID 174119899
CID 174118268
CID 174118268
2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole
CID 169071962
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
CID 174120702
CID 174120702
CID 174118222
CID 174118222
CID 174118212
CID 174118212
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenylbenzimidazole
CID 166510005
2-ethyl-1-[10-[4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]anthracen-9-yl]benzimidazole
CID 155788451
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
CID 174118294
CID 174118294

Frequently Asked Questions

What is the IUPAC name of CID 174119871?
The IUPAC name of CID 174119871 (CID 174119871) is not available.
What is the SMILES notation for CID 174119871?
The canonical SMILES for CID 174119871 is [B]C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of CID 174119871?
The InChIKey is IDNJWCAEEUCSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22B2N2O/c35-34(36,39)33-37-29-16-8-9-17-30(29)38(33)32-27-14-6-4-12-25(27)31(26-13-5-7-15-28(26)32)24-20-18-23(19-21-24)22-10-2-1-3-11-22/h1-21,39H.
What are the key properties of CID 174119871?
CID 174119871 has a molecular weight of 496.19 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119871 is sourced from PubChem (CID 174119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).