(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile

C46H31N3O — CID 167007150

IUPAC(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1c(C=C2C(c3ccccc3)C2c2ccccc2)nc2c3ccc(-c4ccccc4)c4c(-c5ccccc5)ccc(c(=O)n12)c43
InChIInChI=1S/C46H31N3O/c1-29(28-47)26-40-39(27-38-41(32-18-10-4-11-19-32)42(38)33-20-12-5-13-21-33)48-45-36-24-22-34(30-14-6-2-7-15-30)43-35(31-16-8-3-9-17-31)23-25-37(44(36)43)46(50)49(40)45/h2-27,41-42H,1H3/b29-26+,38-27?
InChIKeyGUHAAEILVTYIKP-CVBRLASZSA-N
MW641.77 g/mol
LogP10.66
Rot. Bonds6

About (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile

(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile (PubChem CID 167007150) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile
PubChem CID167007150
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1c(C=C2C(c3ccccc3)C2c2ccccc2)nc2c3ccc(-c4ccccc4)c4c(-c5ccccc5)ccc(c(=O)n12)c43
InChIInChI=1S/C46H31N3O/c1-29(28-47)26-40-39(27-38-41(32-18-10-4-11-19-32)42(38)33-20-12-5-13-21-33)48-45-36-24-22-34(30-14-6-2-7-15-30)43-35(31-16-8-3-9-17-31)23-25-37(44(36)43)46(50)49(40)45/h2-27,41-42H,1H3/b29-26+,38-27?
InChIKeyGUHAAEILVTYIKP-CVBRLASZSA-N
XLogP10.66
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile (CID 167007150) is (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C\c1c(C=C2C(c3ccccc3)C2c2ccccc2)nc2c3ccc(-c4ccccc4)c4c(-c5ccccc5)ccc(c(=O)n12)c43.
What is the InChIKey of (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile?
The InChIKey is GUHAAEILVTYIKP-CVBRLASZSA-N. The full InChI is InChI=1S/C46H31N3O/c1-29(28-47)26-40-39(27-38-41(32-18-10-4-11-19-32)42(38)33-20-12-5-13-21-33)48-45-36-24-22-34(30-14-6-2-7-15-30)43-35(31-16-8-3-9-17-31)23-25-37(44(36)43)46(50)49(40)45/h2-27,41-42H,1H3/b29-26+,38-27?.
What are the key properties of (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile?
(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile has a molecular weight of 641.77 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 167007150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).