carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol

C29H24N4O3 — CID 158180135

IUPACcarbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol
SMILESCc1ccc2ncn(-c3ccccc3)c2c1.O=C=O.OCc1ccc2ncn(-c3ccccc3)c2c1
InChIInChI=1S/C14H12N2O.C14H12N2.CO2/c17-9-11-6-7-13-14(8-11)16(10-15-13)12-4-2-1-3-5-12;1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12;2-1-3/h1-8,10,17H,9H2;2-10H,1H3;
InChIKeyFYMGWEDCQKDSQV-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.27
Rot. Bonds3

About carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol

carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol (PubChem CID 158180135) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol.

Molecular Properties

Compound Namecarbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol
PubChem CID158180135
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Namecarbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol
SMILESCc1ccc2ncn(-c3ccccc3)c2c1.O=C=O.OCc1ccc2ncn(-c3ccccc3)c2c1
InChIInChI=1S/C14H12N2O.C14H12N2.CO2/c17-9-11-6-7-13-14(8-11)16(10-15-13)12-4-2-1-3-5-12;1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12;2-1-3/h1-8,10,17H,9H2;2-10H,1H3;
InChIKeyFYMGWEDCQKDSQV-UHFFFAOYSA-N
XLogP5.27
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(benzimidazol-1-yl)-5-methylphenyl]methanol
CID 114054526
6-methoxy-1-phenylbenzimidazole
CID 652633
[4-[3-(4-methoxyphenyl)benzimidazol-5-yl]phenyl]methanol
CID 139571338
1-(2-chlorophenyl)-6-methylbenzimidazole
CID 58893460
[1-(3-bromophenyl)benzimidazol-5-yl]methanol
CID 54564593
2-amino-2-(hydroxymethyl)propane-1,3-diol;1-phenylbenzimidazole
CID 155109069
(E)-1-(6-methylbenzimidazol-1-yl)-3-phenylprop-2-en-1-one
CID 122387047
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
1-phenylbenzimidazole-5,6-dicarbonitrile
CID 16762723
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
N-methoxy-3-[4-[(4-methylphenyl)methoxy]phenyl]benzimidazole-5-carboxamide
CID 170106123
3-phenyl-15-(3-phenylbenzimidazol-5-yl)-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 122465292

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol?
The IUPAC name of carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol (CID 158180135) is carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol.
What is the SMILES notation for carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol?
The canonical SMILES for carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol is Cc1ccc2ncn(-c3ccccc3)c2c1.O=C=O.OCc1ccc2ncn(-c3ccccc3)c2c1.
What is the InChIKey of carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol?
The InChIKey is FYMGWEDCQKDSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O.C14H12N2.CO2/c17-9-11-6-7-13-14(8-11)16(10-15-13)12-4-2-1-3-5-12;1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12;2-1-3/h1-8,10,17H,9H2;2-10H,1H3;.
What are the key properties of carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol?
carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol has a molecular weight of 476.54 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-methyl-1-phenylbenzimidazole;(3-phenylbenzimidazol-5-yl)methanol is sourced from PubChem (CID 158180135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).