4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene

C31H39N — CID 91532462

IUPAC4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene
SMILESCCC1=CCC2C=C(C3C=CC=CC3)C(C3=CC=C(C4(C)CCC4)C(C)C3)=NC(=C1)C2C
InChIInChI=1S/C31H39N/c1-5-23-12-13-25-20-27(24-10-7-6-8-11-24)30(32-29(19-23)22(25)3)26-14-15-28(21(2)18-26)31(4)16-9-17-31/h6-8,10,12,14-15,19-22,24-25H,5,9,11,13,16-18H2,1-4H3
InChIKeyRXYMHJSERHOROW-UHFFFAOYSA-N
MW425.66 g/mol
LogP8.46
Rot. Bonds4

About 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene

4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene (PubChem CID 91532462) has the molecular formula C31H39N and a molecular weight of 425.66 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene
PubChem CID91532462
Molecular FormulaC31H39N
Molecular Weight425.66 g/mol
Exact Mass425.31
IUPAC Name4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene
SMILESCCC1=CCC2C=C(C3C=CC=CC3)C(C3=CC=C(C4(C)CCC4)C(C)C3)=NC(=C1)C2C
InChIInChI=1S/C31H39N/c1-5-23-12-13-25-20-27(24-10-7-6-8-11-24)30(32-29(19-23)22(25)3)26-14-15-28(21(2)18-26)31(4)16-9-17-31/h6-8,10,12,14-15,19-22,24-25H,5,9,11,13,16-18H2,1-4H3
InChIKeyRXYMHJSERHOROW-UHFFFAOYSA-N
XLogP8.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene with MolForge

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Related Compounds

4-Tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
CID 90837953
(Z)-3-ethenyl-N-[(Z)-1-(3-ethyl-3,5,5-trimethylcyclohexyl)prop-1-enyl]-4,5-dimethylhex-3-en-2-imine
CID 134286915

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene (CID 91532462) is 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene is CCC1=CCC2C=C(C3C=CC=CC3)C(C3=CC=C(C4(C)CCC4)C(C)C3)=NC(=C1)C2C.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene?
The InChIKey is RXYMHJSERHOROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N/c1-5-23-12-13-25-20-27(24-10-7-6-8-11-24)30(32-29(19-23)22(25)3)26-14-15-28(21(2)18-26)31(4)16-9-17-31/h6-8,10,12,14-15,19-22,24-25H,5,9,11,13,16-18H2,1-4H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene?
4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene has a molecular weight of 425.66 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene is sourced from PubChem (CID 91532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).