4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline

C58H48N2 — CID 90833683

IUPAC4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
SMILESCC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c4ccccc4c(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c2c1
InChIInChI=1S/C58H48N2/c1-58(2,3)43-32-37-52-54(42-30-35-49(36-31-42)60(46-22-12-6-13-23-46)47-24-14-7-15-25-47)39-56-51-27-17-16-26-50(51)53(40-57(56)55(52)38-43)41-28-33-48(34-29-41)59(44-18-8-4-9-19-44)45-20-10-5-11-21-45/h4,6-10,12-40H,5,11H2,1-3H3
InChIKeyKPOWLIBWBLRBKC-UHFFFAOYSA-N
MW773.04 g/mol
LogP16.62
Rot. Bonds8

About 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline

4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline (PubChem CID 90833683) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline.

Molecular Properties

Compound Name4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
PubChem CID90833683
Molecular FormulaC58H48N2
Molecular Weight773.04 g/mol
Exact Mass772.38
IUPAC Name4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
SMILESCC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c4ccccc4c(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c2c1
InChIInChI=1S/C58H48N2/c1-58(2,3)43-32-37-52-54(42-30-35-49(36-31-42)60(46-22-12-6-13-23-46)47-24-14-7-15-25-47)39-56-51-27-17-16-26-50(51)53(40-57(56)55(52)38-43)41-28-33-48(34-29-41)59(44-18-8-4-9-19-44)45-20-10-5-11-21-45/h4,6-10,12-40H,5,11H2,1-3H3
InChIKeyKPOWLIBWBLRBKC-UHFFFAOYSA-N
XLogP16.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
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-tert-butyl-N-(4-tert-butylphenyl)-N-cyclohexa-1,5-dien-1-ylaniline;ethane
CID 142315205
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 123682396
7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
CID 167065755
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[8-(3,4,7,8-tetrahydronaphthalen-1-yl)benzo[c]phenanthren-5-yl]aniline
CID 89086363
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline?
The IUPAC name of 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline (CID 90833683) is 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline.
What is the SMILES notation for 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline?
The canonical SMILES for 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline is CC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c4ccccc4c(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c2c1.
What is the InChIKey of 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline?
The InChIKey is KPOWLIBWBLRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2/c1-58(2,3)43-32-37-52-54(42-30-35-49(36-31-42)60(46-22-12-6-13-23-46)47-24-14-7-15-25-47)39-56-51-27-17-16-26-50(51)53(40-57(56)55(52)38-43)41-28-33-48(34-29-41)59(44-18-8-4-9-19-44)45-20-10-5-11-21-45/h4,6-10,12-40H,5,11H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline?
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline has a molecular weight of 773.04 g/mol, XLogP of 16.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline is sourced from PubChem (CID 90833683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).