CID 174005103

C28H29B3N2 — CID 174005103

IUPAC—
SMILES[B]C(C)(C)c1cc(C([B])(C)C)c(-n2c(-c3ccccc3)nc3ccccc32)c(C([B])(C)C)c1
InChIInChI=1S/C28H29B3N2/c1-26(2,29)19-16-20(27(3,4)30)24(21(17-19)28(5,6)31)33-23-15-11-10-14-22(23)32-25(33)18-12-8-7-9-13-18/h7-17H,1-6H3
InChIKeySUXUSKOHKPNECX-UHFFFAOYSA-N
MW425.99 g/mol
LogP5.90
Rot. Bonds5

About CID 174005103

CID 174005103 (PubChem CID 174005103) has the molecular formula C28H29B3N2 and a molecular weight of 425.99 g/mol.

Molecular Properties

Compound NameCID 174005103
PubChem CID174005103
Molecular FormulaC28H29B3N2
Molecular Weight425.99 g/mol
Exact Mass426.26
IUPAC Name—
SMILES[B]C(C)(C)c1cc(C([B])(C)C)c(-n2c(-c3ccccc3)nc3ccccc32)c(C([B])(C)C)c1
InChIInChI=1S/C28H29B3N2/c1-26(2,29)19-16-20(27(3,4)30)24(21(17-19)28(5,6)31)33-23-15-11-10-14-22(23)32-25(33)18-12-8-7-9-13-18/h7-17H,1-6H3
InChIKeySUXUSKOHKPNECX-UHFFFAOYSA-N
XLogP5.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[9,10-diphenyl-6-(2-phenylbenzimidazol-1-yl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953790
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole
CID 166043849
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
CID 140593746
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenylbenzimidazole
CID 166510005
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
1,2-diphenylbenzimidazole;ethane;iridium;propane
CID 142394497
1-naphthalen-2-yl-2-phenylbenzimidazole
CID 134454984
1-(5,12-diphenyltetracen-2-yl)-2-phenylbenzimidazole
CID 168827455
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496

Frequently Asked Questions

What is the IUPAC name of CID 174005103?
The IUPAC name of CID 174005103 (CID 174005103) is not available.
What is the SMILES notation for CID 174005103?
The canonical SMILES for CID 174005103 is [B]C(C)(C)c1cc(C([B])(C)C)c(-n2c(-c3ccccc3)nc3ccccc32)c(C([B])(C)C)c1.
What is the InChIKey of CID 174005103?
The InChIKey is SUXUSKOHKPNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29B3N2/c1-26(2,29)19-16-20(27(3,4)30)24(21(17-19)28(5,6)31)33-23-15-11-10-14-22(23)32-25(33)18-12-8-7-9-13-18/h7-17H,1-6H3.
What are the key properties of CID 174005103?
CID 174005103 has a molecular weight of 425.99 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005103 is sourced from PubChem (CID 174005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).