(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

C33H27N3O — CID 67210595

IUPAC(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCc1cc(-c2ccccc2)cc2c1nc(CO)n2Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C33H27N3O/c1-22-17-27(24-7-3-2-4-8-24)19-31-33(22)35-32(21-37)36(31)20-23-11-14-29-26(18-23)13-12-25-9-5-6-10-28(25)30(29)15-16-34/h2-11,14-15,17-19,37H,12-13,20-21H2,1H3/b30-15+
InChIKeyVRLYQJIPBAQNTN-FJEPWZHXSA-N
MW481.60 g/mol
LogP6.61
Rot. Bonds4

About (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (PubChem CID 67210595) has the molecular formula C33H27N3O and a molecular weight of 481.60 g/mol. Its IUPAC name is (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
PubChem CID67210595
Molecular FormulaC33H27N3O
Molecular Weight481.60 g/mol
Exact Mass481.22
IUPAC Name(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCc1cc(-c2ccccc2)cc2c1nc(CO)n2Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
InChIInChI=1S/C33H27N3O/c1-22-17-27(24-7-3-2-4-8-24)19-31-33(22)35-32(21-37)36(31)20-23-11-14-29-26(18-23)13-12-25-9-5-6-10-28(25)30(29)15-16-34/h2-11,14-15,17-19,37H,12-13,20-21H2,1H3/b30-15+
InChIKeyVRLYQJIPBAQNTN-FJEPWZHXSA-N
XLogP6.61
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The IUPAC name of (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (CID 67210595) is (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The canonical SMILES for (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is Cc1cc(-c2ccccc2)cc2c1nc(CO)n2Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N.
What is the InChIKey of (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The InChIKey is VRLYQJIPBAQNTN-FJEPWZHXSA-N. The full InChI is InChI=1S/C33H27N3O/c1-22-17-27(24-7-3-2-4-8-24)19-31-33(22)35-32(21-37)36(31)20-23-11-14-29-26(18-23)13-12-25-9-5-6-10-28(25)30(29)15-16-34/h2-11,14-15,17-19,37H,12-13,20-21H2,1H3/b30-15+.
What are the key properties of (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
(2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile has a molecular weight of 481.60 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-[[2-(hydroxymethyl)-4-methyl-6-phenylbenzimidazol-1-yl]methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is sourced from PubChem (CID 67210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).