(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine

C26H24N2 — CID 145444791

IUPAC(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine
SMILESC=C/C(Nc1ccccc1)=C(\C=C/C)Nc1ccc(-c2ccc3c(c2)C3)cc1
InChIInChI=1S/C26H24N2/c1-3-8-26(25(4-2)27-23-9-6-5-7-10-23)28-24-15-13-19(14-16-24)20-11-12-21-18-22(21)17-20/h3-17,27-28H,2,18H2,1H3/b8-3-,26-25-
InChIKeyKPVDRSBBVSANIB-OITQSIMESA-N
MW364.49 g/mol
LogP6.76
Rot. Bonds7

About (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine

(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine (PubChem CID 145444791) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine.

Molecular Properties

Compound Name(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine
PubChem CID145444791
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine
SMILESC=C/C(Nc1ccccc1)=C(\C=C/C)Nc1ccc(-c2ccc3c(c2)C3)cc1
InChIInChI=1S/C26H24N2/c1-3-8-26(25(4-2)27-23-9-6-5-7-10-23)28-24-15-13-19(14-16-24)20-11-12-21-18-22(21)17-20/h3-17,27-28H,2,18H2,1H3/b8-3-,26-25-
InChIKeyKPVDRSBBVSANIB-OITQSIMESA-N
XLogP6.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine?
The IUPAC name of (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine (CID 145444791) is (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine.
What is the SMILES notation for (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine?
The canonical SMILES for (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine is C=C/C(Nc1ccccc1)=C(\C=C/C)Nc1ccc(-c2ccc3c(c2)C3)cc1.
What is the InChIKey of (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine?
The InChIKey is KPVDRSBBVSANIB-OITQSIMESA-N. The full InChI is InChI=1S/C26H24N2/c1-3-8-26(25(4-2)27-23-9-6-5-7-10-23)28-24-15-13-19(14-16-24)20-11-12-21-18-22(21)17-20/h3-17,27-28H,2,18H2,1H3/b8-3-,26-25-.
What are the key properties of (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine?
(3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine has a molecular weight of 364.49 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-N-[4-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)phenyl]-3-N-phenylhepta-1,3,5-triene-3,4-diamine is sourced from PubChem (CID 145444791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).