4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

C53H42N2S — CID 118402803

IUPAC4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(C6=CC=CCC6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)s1
InChIInChI=1S/C53H42N2S/c1-39-17-38-53(56-39)46-26-36-52(37-27-46)54(47-15-9-4-10-16-47)48-32-22-44(23-33-48)45-24-34-51(35-25-45)55(49-28-18-42(19-29-49)40-11-5-2-6-12-40)50-30-20-43(21-31-50)41-13-7-3-8-14-41/h2-7,9-13,15-38H,8,14H2,1H3
InChIKeyAQGDHKLKUUMISC-UHFFFAOYSA-N
MW739.00 g/mol
LogP15.73
Rot. Bonds10

About 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 118402803) has the molecular formula C53H42N2S and a molecular weight of 739.00 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
PubChem CID118402803
Molecular FormulaC53H42N2S
Molecular Weight739.00 g/mol
Exact Mass738.31
IUPAC Name4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(C6=CC=CCC6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)s1
InChIInChI=1S/C53H42N2S/c1-39-17-38-53(56-39)46-26-36-52(37-27-46)54(47-15-9-4-10-16-47)48-32-22-44(23-33-48)45-24-34-51(35-25-45)55(49-28-18-42(19-29-49)40-11-5-2-6-12-40)50-30-20-43(21-31-50)41-13-7-3-8-14-41/h2-7,9-13,15-38H,8,14H2,1H3
InChIKeyAQGDHKLKUUMISC-UHFFFAOYSA-N
XLogP15.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 118402803) is 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccc(C6=CC=CCC6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)s1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is AQGDHKLKUUMISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2S/c1-39-17-38-53(56-39)46-26-36-52(37-27-46)54(47-15-9-4-10-16-47)48-32-22-44(23-33-48)45-24-34-51(35-25-45)55(49-28-18-42(19-29-49)40-11-5-2-6-12-40)50-30-20-43(21-31-50)41-13-7-3-8-14-41/h2-7,9-13,15-38H,8,14H2,1H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?
4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 739.00 g/mol, XLogP of 15.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 118402803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).