N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine

C36H40N2 — CID 143038916

IUPACN-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC1=CCCC(/C(=N\C2=CC3CC3C=C2)c2ccc(CC3C=CC=CC3)cc2)=C1.CN(C)C1=CC2CC2C=C1
InChIInChI=1S/C27H27N.C9H13N/c1-3-7-20(8-4-1)17-21-11-13-23(14-12-21)27(22-9-5-2-6-10-22)28-26-16-15-24-18-25(24)19-26;1-10(2)9-4-3-7-5-8(7)6-9/h1-5,7,9,11-16,19-20,24-25H,6,8,10,17-18H2;3-4,6-8H,5H2,1-2H3/b28-27+;
InChIKeyJYBXGMGFGISDOW-RXQWRGDBSA-N
MW500.73 g/mol
LogP8.15
Rot. Bonds6

About N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine

N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine (PubChem CID 143038916) has the molecular formula C36H40N2 and a molecular weight of 500.73 g/mol. Its IUPAC name is N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine.

Molecular Properties

Compound NameN-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
PubChem CID143038916
Molecular FormulaC36H40N2
Molecular Weight500.73 g/mol
Exact Mass500.32
IUPAC NameN-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC1=CCCC(/C(=N\C2=CC3CC3C=C2)c2ccc(CC3C=CC=CC3)cc2)=C1.CN(C)C1=CC2CC2C=C1
InChIInChI=1S/C27H27N.C9H13N/c1-3-7-20(8-4-1)17-21-11-13-23(14-12-21)27(22-9-5-2-6-10-22)28-26-16-15-24-18-25(24)19-26;1-10(2)9-4-3-7-5-8(7)6-9/h1-5,7,9,11-16,19-20,24-25H,6,8,10,17-18H2;3-4,6-8H,5H2,1-2H3/b28-27+;
InChIKeyJYBXGMGFGISDOW-RXQWRGDBSA-N
XLogP8.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The IUPAC name of N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine (CID 143038916) is N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine.
What is the SMILES notation for N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The canonical SMILES for N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine is C1=CCCC(/C(=N\C2=CC3CC3C=C2)c2ccc(CC3C=CC=CC3)cc2)=C1.CN(C)C1=CC2CC2C=C1.
What is the InChIKey of N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The InChIKey is JYBXGMGFGISDOW-RXQWRGDBSA-N. The full InChI is InChI=1S/C27H27N.C9H13N/c1-3-7-20(8-4-1)17-21-11-13-23(14-12-21)27(22-9-5-2-6-10-22)28-26-16-15-24-18-25(24)19-26;1-10(2)9-4-3-7-5-8(7)6-9/h1-5,7,9,11-16,19-20,24-25H,6,8,10,17-18H2;3-4,6-8H,5H2,1-2H3/b28-27+;.
What are the key properties of N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine has a molecular weight of 500.73 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-1-cyclohexa-1,3-dien-1-yl-1-[4-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methanimine;N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine is sourced from PubChem (CID 143038916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).