8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine

C50H39N — CID 89083901

IUPAC8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine
SMILESCc1cccc(N(c2ccc3c(c2)c2ccccc2c2c(C4=CC=CCC4)cc(-c4ccccc4)c(-c4ccccc4)c32)c2ccccc2C)c1
InChIInChI=1S/C50H39N/c1-34-17-16-25-39(31-34)51(47-28-15-12-18-35(47)2)40-29-30-43-46(32-40)41-26-13-14-27-42(41)49-45(37-21-8-4-9-22-37)33-44(36-19-6-3-7-20-36)48(50(43)49)38-23-10-5-11-24-38/h3-8,10-21,23-33H,9,22H2,1-2H3
InChIKeyLSEFFFRLUPLTOL-UHFFFAOYSA-N
MW653.87 g/mol
LogP14.30
Rot. Bonds6

About 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine

8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine (PubChem CID 89083901) has the molecular formula C50H39N and a molecular weight of 653.87 g/mol. Its IUPAC name is 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine.

Molecular Properties

Compound Name8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine
PubChem CID89083901
Molecular FormulaC50H39N
Molecular Weight653.87 g/mol
Exact Mass653.31
IUPAC Name8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine
SMILESCc1cccc(N(c2ccc3c(c2)c2ccccc2c2c(C4=CC=CCC4)cc(-c4ccccc4)c(-c4ccccc4)c32)c2ccccc2C)c1
InChIInChI=1S/C50H39N/c1-34-17-16-25-39(31-34)51(47-28-15-12-18-35(47)2)40-29-30-43-46(32-40)41-26-13-14-27-42(41)49-45(37-21-8-4-9-22-37)33-44(36-19-6-3-7-20-36)48(50(43)49)38-23-10-5-11-24-38/h3-8,10-21,23-33H,9,22H2,1-2H3
InChIKeyLSEFFFRLUPLTOL-UHFFFAOYSA-N
XLogP14.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine with MolForge

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Related Compounds

8-cyclohexa-1,3-dien-1-yl-N,N-dinaphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-5-phenyltriphenylen-2-amine
CID 89083816
4-(4-cyclohexa-1,3-dien-1-yl-10-naphthalen-2-yl-2-phenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 89083843
N-(1,2-dihydroacenaphthylen-5-yl)-N-(3-methylphenyl)-5,6,8-triphenyltriphenylen-2-amine
CID 59308597
N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
CID 89083504
N-(3-methylphenyl)-N-(5,6,8-triphenyltriphenylen-2-yl)-3,4-dihydropyridin-6-amine
CID 89083810
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
N-phenyl-N-[4-(3,4,7-triphenyltriphenylen-1-yl)phenyl]naphthalen-1-amine
CID 59307890
N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032242
N-naphthalen-1-yl-N-phenyl-6-(5,6,8-triphenyltriphenylen-2-yl)naphthalen-2-amine
CID 59308401
N-(4-tert-butylphenyl)-N-naphthalen-1-yl-5,7,8-triphenyltriphenylen-2-amine
CID 59308259
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine?
The IUPAC name of 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine (CID 89083901) is 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine.
What is the SMILES notation for 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine?
The canonical SMILES for 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine is Cc1cccc(N(c2ccc3c(c2)c2ccccc2c2c(C4=CC=CCC4)cc(-c4ccccc4)c(-c4ccccc4)c32)c2ccccc2C)c1.
What is the InChIKey of 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine?
The InChIKey is LSEFFFRLUPLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N/c1-34-17-16-25-39(31-34)51(47-28-15-12-18-35(47)2)40-29-30-43-46(32-40)41-26-13-14-27-42(41)49-45(37-21-8-4-9-22-37)33-44(36-19-6-3-7-20-36)48(50(43)49)38-23-10-5-11-24-38/h3-8,10-21,23-33H,9,22H2,1-2H3.
What are the key properties of 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine?
8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine has a molecular weight of 653.87 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-N-(3-methylphenyl)-5,6-diphenyltriphenylen-2-amine is sourced from PubChem (CID 89083901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).