CID 174119899

C34H21B4N3O — CID 174119899

IUPAC—
SMILES[B]C([B])([B])C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12
InChIInChI=1S/C34H21B4N3O/c35-33(42,34(36,37)38)32-40-28-15-7-8-16-29(28)41(32)31-26-13-5-3-11-24(26)30(25-12-4-6-14-27(25)31)23-10-2-1-9-22(23)21-17-19-39-20-18-21/h1-20,42H
InChIKeyMCEIRVIGKOIJPN-UHFFFAOYSA-N
MW530.81 g/mol
LogP5.95
Rot. Bonds5

About CID 174119899

CID 174119899 (PubChem CID 174119899) has the molecular formula C34H21B4N3O and a molecular weight of 530.81 g/mol.

Molecular Properties

Compound NameCID 174119899
PubChem CID174119899
Molecular FormulaC34H21B4N3O
Molecular Weight530.81 g/mol
Exact Mass531.21
IUPAC Name—
SMILES[B]C([B])([B])C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12
InChIInChI=1S/C34H21B4N3O/c35-33(42,34(36,37)38)32-40-28-15-7-8-16-29(28)41(32)31-26-13-5-3-11-24(26)30(25-12-4-6-14-27(25)31)23-10-2-1-9-22(23)21-17-19-39-20-18-21/h1-20,42H
InChIKeyMCEIRVIGKOIJPN-UHFFFAOYSA-N
XLogP5.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
CID 170236430
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
CID 169071903
CID 174119871
CID 174119871
CID 174118294
CID 174118294
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071779
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
CID 169071078
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070819
9-[2,5,6-tri(carbazol-9-yl)-4-(2-pyridin-4-ylphenyl)-3-pyridinyl]carbazole
CID 151269669
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070696
CID 174120702
CID 174120702
2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
1-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953833

Frequently Asked Questions

What is the IUPAC name of CID 174119899?
The IUPAC name of CID 174119899 (CID 174119899) is not available.
What is the SMILES notation for CID 174119899?
The canonical SMILES for CID 174119899 is [B]C([B])([B])C([B])(O)c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12.
What is the InChIKey of CID 174119899?
The InChIKey is MCEIRVIGKOIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21B4N3O/c35-33(42,34(36,37)38)32-40-28-15-7-8-16-29(28)41(32)31-26-13-5-3-11-24(26)30(25-12-4-6-14-27(25)31)23-10-2-1-9-22(23)21-17-19-39-20-18-21/h1-20,42H.
What are the key properties of CID 174119899?
CID 174119899 has a molecular weight of 530.81 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119899 is sourced from PubChem (CID 174119899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).