(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine

C24H31N — CID 167132004

IUPAC(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine
SMILESC/C=C\C=C/C(/C(=N/C1=CCC=C1)C1=CC=CC(C)C=C1)C(C)CC
InChIInChI=1S/C24H31N/c1-5-7-8-16-23(20(4)6-2)24(25-22-14-9-10-15-22)21-13-11-12-19(3)17-18-21/h5,7-9,11-20,23H,6,10H2,1-4H3/b7-5-,16-8-,25-24+
InChIKeyZMAXZGFJNDZUQN-MVGXFFGZSA-N
MW333.52 g/mol
LogP6.75
Rot. Bonds7

About (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine

(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine (PubChem CID 167132004) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine.

Molecular Properties

Compound Name(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine
PubChem CID167132004
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine
SMILESC/C=C\C=C/C(/C(=N/C1=CCC=C1)C1=CC=CC(C)C=C1)C(C)CC
InChIInChI=1S/C24H31N/c1-5-7-8-16-23(20(4)6-2)24(25-22-14-9-10-15-22)21-13-11-12-19(3)17-18-21/h5,7-9,11-20,23H,6,10H2,1-4H3/b7-5-,16-8-,25-24+
InChIKeyZMAXZGFJNDZUQN-MVGXFFGZSA-N
XLogP6.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine?
The IUPAC name of (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine (CID 167132004) is (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine.
What is the SMILES notation for (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine?
The canonical SMILES for (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine is C/C=C\C=C/C(/C(=N/C1=CCC=C1)C1=CC=CC(C)C=C1)C(C)CC.
What is the InChIKey of (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine?
The InChIKey is ZMAXZGFJNDZUQN-MVGXFFGZSA-N. The full InChI is InChI=1S/C24H31N/c1-5-7-8-16-23(20(4)6-2)24(25-22-14-9-10-15-22)21-13-11-12-19(3)17-18-21/h5,7-9,11-20,23H,6,10H2,1-4H3/b7-5-,16-8-,25-24+.
What are the key properties of (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine?
(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine has a molecular weight of 333.52 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine is sourced from PubChem (CID 167132004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).