2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile

C32H28N4O2 — CID 72594724

IUPAC2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile
SMILESCC1=CC(=C(C#N)c2nc3ccccc3[nH]2)C=C(C=C2C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1
InChIInChI=1S/C32H28N4O2/c1-19-13-23(38-31-25-8-6-12-36-11-5-7-21(30(25)36)16-26(19)31)17-24-15-22(14-20(2)37-24)27(18-33)32-34-28-9-3-4-10-29(28)35-32/h3-4,9-10,13-17H,5-8,11-12H2,1-2H3,(H,34,35)
InChIKeyOIQIYFXKCGLHOC-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.74
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile

2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile (PubChem CID 72594724) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile
PubChem CID72594724
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile
SMILESCC1=CC(=C(C#N)c2nc3ccccc3[nH]2)C=C(C=C2C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1
InChIInChI=1S/C32H28N4O2/c1-19-13-23(38-31-25-8-6-12-36-11-5-7-21(30(25)36)16-26(19)31)17-24-15-22(14-20(2)37-24)27(18-33)32-34-28-9-3-4-10-29(28)35-32/h3-4,9-10,13-17H,5-8,11-12H2,1-2H3,(H,34,35)
InChIKeyOIQIYFXKCGLHOC-UHFFFAOYSA-N
XLogP6.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile with MolForge

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Related Compounds

2-(1H-benzimidazol-2-yl)-2-[5,5-dimethyl-3-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
CID 74058779
(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile
CID 90986424
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
(2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile
CID 157056886
2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
CID 4021055
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
CID 135761746
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
CID 5224748

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile (CID 72594724) is 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile is CC1=CC(=C(C#N)c2nc3ccccc3[nH]2)C=C(C=C2C=C(C)c3cc4c5c(c3O2)CCCN5CCC4)O1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile?
The InChIKey is OIQIYFXKCGLHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-19-13-23(38-31-25-8-6-12-36-11-5-7-21(30(25)36)16-26(19)31)17-24-15-22(14-20(2)37-24)27(18-33)32-34-28-9-3-4-10-29(28)35-32/h3-4,9-10,13-17H,5-8,11-12H2,1-2H3,(H,34,35).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile?
2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile has a molecular weight of 500.60 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2-[2-methyl-6-[(6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-ylidene)methyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 72594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).