N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline

C47H40N4 — CID 142397094

IUPACN-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline
SMILESC=C(/C=C(\N=C(/C)c1cccc(NC(/C=C\C=C/C)=C\c2cc3ccccc3cc2-n2[nH]c3ccccc32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C47H40N4/c1-4-5-8-25-42(32-41-30-39-22-13-14-23-40(39)33-47(41)51-46-28-16-15-27-44(46)50-51)49-43-26-17-24-38(31-43)35(3)48-45(37-20-11-7-12-21-37)29-34(2)36-18-9-6-10-19-36/h4-33,49-50H,2H2,1,3H3/b5-4-,25-8-,42-32-,45-29-,48-35+
InChIKeyWXPQTDYWCNGOHY-ISKURAHASA-N
MW660.87 g/mol
LogP12.26
Rot. Bonds11

About N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline

N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline (PubChem CID 142397094) has the molecular formula C47H40N4 and a molecular weight of 660.87 g/mol. Its IUPAC name is N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound NameN-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline
PubChem CID142397094
Molecular FormulaC47H40N4
Molecular Weight660.87 g/mol
Exact Mass660.33
IUPAC NameN-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline
SMILESC=C(/C=C(\N=C(/C)c1cccc(NC(/C=C\C=C/C)=C\c2cc3ccccc3cc2-n2[nH]c3ccccc32)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C47H40N4/c1-4-5-8-25-42(32-41-30-39-22-13-14-23-40(39)33-47(41)51-46-28-16-15-27-44(46)50-51)49-43-26-17-24-38(31-43)35(3)48-45(37-20-11-7-12-21-37)29-34(2)36-18-9-6-10-19-36/h4-33,49-50H,2H2,1,3H3/b5-4-,25-8-,42-32-,45-29-,48-35+
InChIKeyWXPQTDYWCNGOHY-ISKURAHASA-N
XLogP12.26
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline?
The IUPAC name of N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline (CID 142397094) is N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline?
The canonical SMILES for N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline is C=C(/C=C(\N=C(/C)c1cccc(NC(/C=C\C=C/C)=C\c2cc3ccccc3cc2-n2[nH]c3ccccc32)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline?
The InChIKey is WXPQTDYWCNGOHY-ISKURAHASA-N. The full InChI is InChI=1S/C47H40N4/c1-4-5-8-25-42(32-41-30-39-22-13-14-23-40(39)33-47(41)51-46-28-16-15-27-44(46)50-51)49-43-26-17-24-38(31-43)35(3)48-45(37-20-11-7-12-21-37)29-34(2)36-18-9-6-10-19-36/h4-33,49-50H,2H2,1,3H3/b5-4-,25-8-,42-32-,45-29-,48-35+.
What are the key properties of N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline?
N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline has a molecular weight of 660.87 g/mol, XLogP of 12.26, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z,5Z)-1-[3-(7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl)naphthalen-2-yl]hepta-1,3,5-trien-2-yl]-3-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 142397094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).