ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine

C49H56N2 — CID 144799096

IUPACethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine
SMILESCC.Cc1ccc(N(C2=CCCC(C)C=C2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C47H50N2.C2H6/c1-35-9-8-10-41(22-11-35)48(42-23-12-36(2)13-24-42)45-29-18-39(19-30-45)47(33-6-5-7-34-47)40-20-31-46(32-21-40)49(43-25-14-37(3)15-26-43)44-27-16-38(4)17-28-44;1-2/h10-32,35H,5-9,33-34H2,1-4H3;1-2H3
InChIKeyWIIPNHOSTMJSNT-UHFFFAOYSA-N
MW673.00 g/mol
LogP14.37
Rot. Bonds8

About ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine

ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine (PubChem CID 144799096) has the molecular formula C49H56N2 and a molecular weight of 673.00 g/mol. Its IUPAC name is ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine.

Molecular Properties

Compound Nameethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine
PubChem CID144799096
Molecular FormulaC49H56N2
Molecular Weight673.00 g/mol
Exact Mass672.44
IUPAC Nameethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine
SMILESCC.Cc1ccc(N(C2=CCCC(C)C=C2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C47H50N2.C2H6/c1-35-9-8-10-41(22-11-35)48(42-23-12-36(2)13-24-42)45-29-18-39(19-30-45)47(33-6-5-7-34-47)40-20-31-46(32-21-40)49(43-25-14-37(3)15-26-43)44-27-16-38(4)17-28-44;1-2/h10-32,35H,5-9,33-34H2,1-4H3;1-2H3
InChIKeyWIIPNHOSTMJSNT-UHFFFAOYSA-N
XLogP14.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine?
The IUPAC name of ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine (CID 144799096) is ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine.
What is the SMILES notation for ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine?
The canonical SMILES for ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine is CC.Cc1ccc(N(C2=CCCC(C)C=C2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine?
The InChIKey is WIIPNHOSTMJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N2.C2H6/c1-35-9-8-10-41(22-11-35)48(42-23-12-36(2)13-24-42)45-29-18-39(19-30-45)47(33-6-5-7-34-47)40-20-31-46(32-21-40)49(43-25-14-37(3)15-26-43)44-27-16-38(4)17-28-44;1-2/h10-32,35H,5-9,33-34H2,1-4H3;1-2H3.
What are the key properties of ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine?
ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine has a molecular weight of 673.00 g/mol, XLogP of 14.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine is sourced from PubChem (CID 144799096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).