N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene

C77H65N — CID 145321587

IUPACN-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
SMILESCC.Cc1ccc(-c2ccc(N(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)C3C=CC=CC3)cc2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.Cc1ccccc1
InChIInChI=1S/C43H33N.C25H18.C7H8.C2H6/c1-30-18-20-31(21-19-30)32-22-25-36(26-23-32)44(35-11-3-2-4-12-35)37-13-9-10-33(28-37)34-24-27-42-40-16-6-5-14-38(40)39-15-7-8-17-41(39)43(42)29-34;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-7-5-3-2-4-6-7;1-2/h2-11,13-29,35H,12H2,1H3;2-16H,1H3;2-6H,1H3;1-2H3
InChIKeyHNYNGDOOTHBWMW-UHFFFAOYSA-N
MW1004.37 g/mol
LogP21.95
Rot. Bonds6

About N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene

N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene (PubChem CID 145321587) has the molecular formula C77H65N and a molecular weight of 1004.37 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
PubChem CID145321587
Molecular FormulaC77H65N
Molecular Weight1004.37 g/mol
Exact Mass1003.51
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
SMILESCC.Cc1ccc(-c2ccc(N(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)C3C=CC=CC3)cc2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.Cc1ccccc1
InChIInChI=1S/C43H33N.C25H18.C7H8.C2H6/c1-30-18-20-31(21-19-30)32-22-25-36(26-23-32)44(35-11-3-2-4-12-35)37-13-9-10-33(28-37)34-24-27-42-40-16-6-5-14-38(40)39-15-7-8-17-41(39)43(42)29-34;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-7-5-3-2-4-6-7;1-2/h2-11,13-29,35H,12H2,1H3;2-16H,1H3;2-6H,1H3;1-2H3
InChIKeyHNYNGDOOTHBWMW-UHFFFAOYSA-N
XLogP21.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.37
LogP ≤ 521.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
CID 143129602
ethane;2-(3-methylphenyl)triphenylene
CID 90881937
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[1-(2-phenylphenyl)-9H-carbazol-3-yl]aniline
CID 145110255
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
4-[4-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-10-phenanthren-9-yl-3-phenyltriphenylen-1-yl]-N,N-diphenylaniline
CID 89083595
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
CID 167281793
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-7-(3-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 138714538

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene (CID 145321587) is N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene is CC.Cc1ccc(-c2ccc(N(c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)C3C=CC=CC3)cc2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.Cc1ccccc1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene?
The InChIKey is HNYNGDOOTHBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N.C25H18.C7H8.C2H6/c1-30-18-20-31(21-19-30)32-22-25-36(26-23-32)44(35-11-3-2-4-12-35)37-13-9-10-33(28-37)34-24-27-42-40-16-6-5-14-38(40)39-15-7-8-17-41(39)43(42)29-34;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-7-5-3-2-4-6-7;1-2/h2-11,13-29,35H,12H2,1H3;2-16H,1H3;2-6H,1H3;1-2H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene?
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene has a molecular weight of 1004.37 g/mol, XLogP of 21.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene is sourced from PubChem (CID 145321587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).