N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline

C52H60N2 — CID 22900173

IUPACN-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline
SMILESCCc1cc(-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C)c(C)c3)c(CC)c2)ccc1N(c1ccc(C(C)CC)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C52H60N2/c1-11-35(5)43-17-25-47(26-18-43)53(49-23-15-37(7)39(9)31-49)51-29-21-45(33-41(51)13-3)46-22-30-52(42(14-4)34-46)54(50-24-16-38(8)40(10)32-50)48-27-19-44(20-28-48)36(6)12-2/h15-36H,11-14H2,1-10H3
InChIKeySUANNXQINVNBGK-UHFFFAOYSA-N
MW713.07 g/mol
LogP15.68
Rot. Bonds13

About N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline

N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline (PubChem CID 22900173) has the molecular formula C52H60N2 and a molecular weight of 713.07 g/mol. Its IUPAC name is N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline
PubChem CID22900173
Molecular FormulaC52H60N2
Molecular Weight713.07 g/mol
Exact Mass712.48
IUPAC NameN-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline
SMILESCCc1cc(-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C)c(C)c3)c(CC)c2)ccc1N(c1ccc(C(C)CC)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C52H60N2/c1-11-35(5)43-17-25-47(26-18-43)53(49-23-15-37(7)39(9)31-49)51-29-21-45(33-41(51)13-3)46-22-30-52(42(14-4)34-46)54(50-24-16-38(8)40(10)32-50)48-27-19-44(20-28-48)36(6)12-2/h15-36H,11-14H2,1-10H3
InChIKeySUANNXQINVNBGK-UHFFFAOYSA-N
XLogP15.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.07
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline?
The IUPAC name of N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline (CID 22900173) is N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline.
What is the SMILES notation for N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline?
The canonical SMILES for N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline is CCc1cc(-c2ccc(N(c3ccc(C(C)CC)cc3)c3ccc(C)c(C)c3)c(CC)c2)ccc1N(c1ccc(C(C)CC)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline?
The InChIKey is SUANNXQINVNBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2/c1-11-35(5)43-17-25-47(26-18-43)53(49-23-15-37(7)39(9)31-49)51-29-21-45(33-41(51)13-3)46-22-30-52(42(14-4)34-46)54(50-24-16-38(8)40(10)32-50)48-27-19-44(20-28-48)36(6)12-2/h15-36H,11-14H2,1-10H3.
What are the key properties of N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline?
N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline has a molecular weight of 713.07 g/mol, XLogP of 15.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-butan-2-yl-N-(3,4-dimethylphenyl)anilino)-3-ethylphenyl]-2-ethylphenyl]-N-(4-butan-2-ylphenyl)-3,4-dimethylaniline is sourced from PubChem (CID 22900173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).