4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline

C39H35N — CID 144920181

IUPAC4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline
SMILESCCC(C)c1ccc(-c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1-c1cc2ccccc2cc1C
InChIInChI=1S/C39H35N/c1-4-27(2)37-23-20-34(26-39(37)38-25-33-11-9-8-10-32(33)24-28(38)3)31-16-14-29(15-17-31)30-18-21-36(22-19-30)40-35-12-6-5-7-13-35/h5-27,40H,4H2,1-3H3
InChIKeyMMALMANBIZGJJQ-UHFFFAOYSA-N
MW517.72 g/mol
LogP11.41
Rot. Bonds7

About 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline

4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline (PubChem CID 144920181) has the molecular formula C39H35N and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline
PubChem CID144920181
Molecular FormulaC39H35N
Molecular Weight517.72 g/mol
Exact Mass517.28
IUPAC Name4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline
SMILESCCC(C)c1ccc(-c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1-c1cc2ccccc2cc1C
InChIInChI=1S/C39H35N/c1-4-27(2)37-23-20-34(26-39(37)38-25-33-11-9-8-10-32(33)24-28(38)3)31-16-14-29(15-17-31)30-18-21-36(22-19-30)40-35-12-6-5-7-13-35/h5-27,40H,4H2,1-3H3
InChIKeyMMALMANBIZGJJQ-UHFFFAOYSA-N
XLogP11.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline (CID 144920181) is 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline is CCC(C)c1ccc(-c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1-c1cc2ccccc2cc1C.
What is the InChIKey of 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline?
The InChIKey is MMALMANBIZGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N/c1-4-27(2)37-23-20-34(26-39(37)38-25-33-11-9-8-10-32(33)24-28(38)3)31-16-14-29(15-17-31)30-18-21-36(22-19-30)40-35-12-6-5-7-13-35/h5-27,40H,4H2,1-3H3.
What are the key properties of 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline?
4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline has a molecular weight of 517.72 g/mol, XLogP of 11.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-butan-2-yl-3-(3-methylnaphthalen-2-yl)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 144920181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).