4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene

C58H62N2 — CID 145272582

IUPAC4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene
SMILESC=C(/C=C\C(=C/C)c1ccc(N(/C=C/C)c2ccccc2)cc1)N(c1ccc(C2=CCC=CC=C2)cc1)c1ccc(-c2ccccc2)cc1.CC.CC.Cc1ccccc1
InChIInChI=1S/C47H42N2.C7H8.2C2H6/c1-4-36-48(44-20-14-9-15-21-44)45-30-24-41(25-31-45)38(5-2)23-22-37(3)49(47-34-28-43(29-35-47)40-18-12-8-13-19-40)46-32-26-42(27-33-46)39-16-10-6-7-11-17-39;1-7-5-3-2-4-6-7;2*1-2/h4-10,12-36H,3,11H2,1-2H3;2-6H,1H3;2*1-2H3/b23-22-,36-4+,38-5+;;;
InChIKeyHKWQPZZMKNWUOR-GQJNZCENSA-N
MW787.15 g/mol
LogP17.28
Rot. Bonds11

About 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene

4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene (PubChem CID 145272582) has the molecular formula C58H62N2 and a molecular weight of 787.15 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene
PubChem CID145272582
Molecular FormulaC58H62N2
Molecular Weight787.15 g/mol
Exact Mass786.49
IUPAC Name4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene
SMILESC=C(/C=C\C(=C/C)c1ccc(N(/C=C/C)c2ccccc2)cc1)N(c1ccc(C2=CCC=CC=C2)cc1)c1ccc(-c2ccccc2)cc1.CC.CC.Cc1ccccc1
InChIInChI=1S/C47H42N2.C7H8.2C2H6/c1-4-36-48(44-20-14-9-15-21-44)45-30-24-41(25-31-45)38(5-2)23-22-37(3)49(47-34-28-43(29-35-47)40-18-12-8-13-19-40)46-32-26-42(27-33-46)39-16-10-6-7-11-17-39;1-7-5-3-2-4-6-7;2*1-2/h4-10,12-36H,3,11H2,1-2H3;2-6H,1H3;2*1-2H3/b23-22-,36-4+,38-5+;;;
InChIKeyHKWQPZZMKNWUOR-GQJNZCENSA-N
XLogP17.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.15
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene with MolForge

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Related Compounds

ethane;methane;2-phenylcyclohepta-1,3,5-triene
CID 154646973
2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144705647
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-methyl-4-phenylaniline
CID 135243485
N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline
CID 143865263
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
1-(4-cyclohepta-1,4,6-trien-1-ylphenyl)ethanone
CID 143363628
N-[4-(2,2-diphenylethenyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline;ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methylbenzene;toluene
CID 144914532
4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 89044983
4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[(2E,4Z)-6-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]-3-phenylhexa-2,4-dienyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 143295894
1,1-diphenylethanamine;ethane;(2Z,5Z,7Z)-9-methylidene-2-[4-[(1E,3E)-1-[3-(3-methylphenyl)phenyl]-1-phenylpenta-1,3-dien-3-yl]phenyl]-4H-oxonine
CID 145421749
cyclopenta-1,3-diene;ethane;toluene
CID 90880714

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene (CID 145272582) is 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene is C=C(/C=C\C(=C/C)c1ccc(N(/C=C/C)c2ccccc2)cc1)N(c1ccc(C2=CCC=CC=C2)cc1)c1ccc(-c2ccccc2)cc1.CC.CC.Cc1ccccc1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene?
The InChIKey is HKWQPZZMKNWUOR-GQJNZCENSA-N. The full InChI is InChI=1S/C47H42N2.C7H8.2C2H6/c1-4-36-48(44-20-14-9-15-21-44)45-30-24-41(25-31-45)38(5-2)23-22-37(3)49(47-34-28-43(29-35-47)40-18-12-8-13-19-40)46-32-26-42(27-33-46)39-16-10-6-7-11-17-39;1-7-5-3-2-4-6-7;2*1-2/h4-10,12-36H,3,11H2,1-2H3;2-6H,1H3;2*1-2H3/b23-22-,36-4+,38-5+;;;.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene?
4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene has a molecular weight of 787.15 g/mol, XLogP of 17.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-yl-N-(4-phenylphenyl)-N-[(3Z,5E)-5-[4-(N-[(E)-prop-1-enyl]anilino)phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;toluene is sourced from PubChem (CID 145272582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).