4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline

C56H62N2 — CID 66624943

IUPAC4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C3C=CC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4ccc(C(C)C)cc4)C=C3)cc2)cc1
InChIInChI=1S/C56H62N2/c1-7-9-14-44-18-28-51(29-19-44)57(52-32-22-46(23-33-52)42(3)4)53-34-26-48(27-35-53)49-38-40-56(41-39-49,50-16-12-11-13-17-50)58(55-36-24-47(25-37-55)43(5)6)54-30-20-45(21-31-54)15-10-8-2/h11-13,16-43,49H,7-10,14-15H2,1-6H3
InChIKeyDSEGHOHCCWNVGK-UHFFFAOYSA-N
MW763.13 g/mol
LogP16.03
Rot. Bonds16

About 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline

4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline (PubChem CID 66624943) has the molecular formula C56H62N2 and a molecular weight of 763.13 g/mol. Its IUPAC name is 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline
PubChem CID66624943
Molecular FormulaC56H62N2
Molecular Weight763.13 g/mol
Exact Mass762.49
IUPAC Name4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C3C=CC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4ccc(C(C)C)cc4)C=C3)cc2)cc1
InChIInChI=1S/C56H62N2/c1-7-9-14-44-18-28-51(29-19-44)57(52-32-22-46(23-33-52)42(3)4)53-34-26-48(27-35-53)49-38-40-56(41-39-49,50-16-12-11-13-17-50)58(55-36-24-47(25-37-55)43(5)6)54-30-20-45(21-31-54)15-10-8-2/h11-13,16-43,49H,7-10,14-15H2,1-6H3
InChIKeyDSEGHOHCCWNVGK-UHFFFAOYSA-N
XLogP16.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.13
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline with MolForge

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Related Compounds

4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline
CID 66624944
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline (CID 66624943) is 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline is CCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C3C=CC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4ccc(C(C)C)cc4)C=C3)cc2)cc1.
What is the InChIKey of 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is DSEGHOHCCWNVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N2/c1-7-9-14-44-18-28-51(29-19-44)57(52-32-22-46(23-33-52)42(3)4)53-34-26-48(27-35-53)49-38-40-56(41-39-49,50-16-12-11-13-17-50)58(55-36-24-47(25-37-55)43(5)6)54-30-20-45(21-31-54)15-10-8-2/h11-13,16-43,49H,7-10,14-15H2,1-6H3.
What are the key properties of 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 763.13 g/mol, XLogP of 16.03, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-2,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 66624943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).