N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene

C79H82N2 — CID 143613345

IUPACN-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
SMILESC=C/C=C(\C=C/C)N(C1=CCCC=C1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.CC1=CCCC=C1.CC1=CCCC=C1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C44H40N2.C14H14.2C7H10.C7H8/c1-4-12-39(13-5-2)45(40-14-8-6-9-15-40)42-28-24-37(25-29-42)38-26-32-44(33-27-38)46(41-16-10-7-11-17-41)43-30-22-36(23-31-43)35-20-18-34(3)19-21-35;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-7-5-3-2-4-6-7/h4-5,7-8,10-33H,1,6,9H2,2-3H3;3-10H,1-2H3;2*3,5-6H,2,4H2,1H3;2-6H,1H3/b13-5-,39-12+;;;;
InChIKeyHPGSDMGZUBOAMB-ARISJUIRSA-N
MW1059.54 g/mol
LogP23.02
Rot. Bonds11

About N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene

N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene (PubChem CID 143613345) has the molecular formula C79H82N2 and a molecular weight of 1059.54 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
PubChem CID143613345
Molecular FormulaC79H82N2
Molecular Weight1059.54 g/mol
Exact Mass1058.65
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
SMILESC=C/C=C(\C=C/C)N(C1=CCCC=C1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.CC1=CCCC=C1.CC1=CCCC=C1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C44H40N2.C14H14.2C7H10.C7H8/c1-4-12-39(13-5-2)45(40-14-8-6-9-15-40)42-28-24-37(25-29-42)38-26-32-44(33-27-38)46(41-16-10-7-11-17-41)43-30-22-36(23-31-43)35-20-18-34(3)19-21-35;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-7-5-3-2-4-6-7/h4-5,7-8,10-33H,1,6,9H2,2-3H3;3-10H,1-2H3;2*3,5-6H,2,4H2,1H3;2-6H,1H3/b13-5-,39-12+;;;;
InChIKeyHPGSDMGZUBOAMB-ARISJUIRSA-N
XLogP23.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.54
LogP ≤ 523.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-N-[4-[4-[4-[4-[cyclohexa-1,5-dien-1-yl-[(2E,4Z)-hexa-2,4-dien-3-yl]amino]phenyl]-N-(2,3,4,5,6-pentahydroxyphenyl)anilino]phenyl]phenyl]anilino]benzene-1,2,3,4,5-pentol
CID 145167136
N-cyclohexa-1,5-dien-1-yl-N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 142973310
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-1-N-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]-2-methyl-1-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 143493308
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
CID 143613350

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene (CID 143613345) is N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene is C=C/C=C(\C=C/C)N(C1=CCCC=C1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.CC1=CCCC=C1.CC1=CCCC=C1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene?
The InChIKey is HPGSDMGZUBOAMB-ARISJUIRSA-N. The full InChI is InChI=1S/C44H40N2.C14H14.2C7H10.C7H8/c1-4-12-39(13-5-2)45(40-14-8-6-9-15-40)42-28-24-37(25-29-42)38-26-32-44(33-27-38)46(41-16-10-7-11-17-41)43-30-22-36(23-31-43)35-20-18-34(3)19-21-35;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;3*1-7-5-3-2-4-6-7/h4-5,7-8,10-33H,1,6,9H2,2-3H3;3-10H,1-2H3;2*3,5-6H,2,4H2,1H3;2-6H,1H3/b13-5-,39-12+;;;;.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene?
N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene has a molecular weight of 1059.54 g/mol, XLogP of 23.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene is sourced from PubChem (CID 143613345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).