(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine

C30H27N3 — CID 142296251

IUPAC(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine
SMILESCC/C=C(\C=C(/N)c1ccccc1)c1ccc2c(c1)n(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C30H27N3/c1-2-12-24(21-28(31)23-13-6-3-7-14-23)25-19-20-29-30(22-25)33(27-17-10-5-11-18-27)32(29)26-15-8-4-9-16-26/h3-22H,2,31H2,1H3/b24-12+,28-21-
InChIKeyVVKQIKGRGUGQPB-YQWJEYDZSA-N
MW429.57 g/mol
LogP7.21
Rot. Bonds6

About (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine

(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine (PubChem CID 142296251) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine
PubChem CID142296251
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine
SMILESCC/C=C(\C=C(/N)c1ccccc1)c1ccc2c(c1)n(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C30H27N3/c1-2-12-24(21-28(31)23-13-6-3-7-14-23)25-19-20-29-30(22-25)33(27-17-10-5-11-18-27)32(29)26-15-8-4-9-16-26/h3-22H,2,31H2,1H3/b24-12+,28-21-
InChIKeyVVKQIKGRGUGQPB-YQWJEYDZSA-N
XLogP7.21
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine (CID 142296251) is (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine is CC/C=C(\C=C(/N)c1ccccc1)c1ccc2c(c1)n(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine?
The InChIKey is VVKQIKGRGUGQPB-YQWJEYDZSA-N. The full InChI is InChI=1S/C30H27N3/c1-2-12-24(21-28(31)23-13-6-3-7-14-23)25-19-20-29-30(22-25)33(27-17-10-5-11-18-27)32(29)26-15-8-4-9-16-26/h3-22H,2,31H2,1H3/b24-12+,28-21-.
What are the key properties of (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine?
(1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine has a molecular weight of 429.57 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(7,8-diphenyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-1-phenylhexa-1,3-dien-1-amine is sourced from PubChem (CID 142296251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).