N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine

C54H52N2 — CID 118927464

IUPACN-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine
SMILESCCC(C)c1cccc(C)c1N(c1ccc(-c2ccc(N(c3c(C)cccc3C(C)CC)c3cccc4ccccc34)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C54H52N2/c1-7-37(3)47-25-13-17-39(5)53(47)55(51-27-15-21-43-19-9-11-23-49(43)51)45-33-29-41(30-34-45)42-31-35-46(36-32-42)56(52-28-16-22-44-20-10-12-24-50(44)52)54-40(6)18-14-26-48(54)38(4)8-2/h9-38H,7-8H2,1-6H3
InChIKeyPZDBWVBTXOJMKG-UHFFFAOYSA-N
MW729.02 g/mol
LogP16.24
Rot. Bonds11

About N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine

N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine (PubChem CID 118927464) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine
PubChem CID118927464
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC NameN-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine
SMILESCCC(C)c1cccc(C)c1N(c1ccc(-c2ccc(N(c3c(C)cccc3C(C)CC)c3cccc4ccccc34)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C54H52N2/c1-7-37(3)47-25-13-17-39(5)53(47)55(51-27-15-21-43-19-9-11-23-49(43)51)45-33-29-41(30-34-45)42-31-35-46(36-32-42)56(52-28-16-22-44-20-10-12-24-50(44)52)54-40(6)18-14-26-48(54)38(4)8-2/h9-38H,7-8H2,1-6H3
InChIKeyPZDBWVBTXOJMKG-UHFFFAOYSA-N
XLogP16.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-yl-6-methyl-N,N-diphenylaniline
CID 139836206
N-[4-(4-methylphenyl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 70891308
2-methyl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144939242
N-[4-[4-(N-naphthalen-1-yl-4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
CID 66791153
2-butan-2-yl-N-[4-[4-(N-(2-butan-2-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 18977846
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
N-[4-[4-(2-ethenyl-3-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 143619876
N-[4-[4-[(E)-2-[4-[4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine
CID 89068089
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 154945555

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine?
The IUPAC name of N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine (CID 118927464) is N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine.
What is the SMILES notation for N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine?
The canonical SMILES for N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine is CCC(C)c1cccc(C)c1N(c1ccc(-c2ccc(N(c3c(C)cccc3C(C)CC)c3cccc4ccccc34)cc2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine?
The InChIKey is PZDBWVBTXOJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2/c1-7-37(3)47-25-13-17-39(5)53(47)55(51-27-15-21-43-19-9-11-23-49(43)51)45-33-29-41(30-34-45)42-31-35-46(36-32-42)56(52-28-16-22-44-20-10-12-24-50(44)52)54-40(6)18-14-26-48(54)38(4)8-2/h9-38H,7-8H2,1-6H3.
What are the key properties of N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine?
N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine has a molecular weight of 729.02 g/mol, XLogP of 16.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 118927464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).