4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline

C39H32N2 — CID 143004018

IUPAC4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline
SMILESC1=CC=C(/C(=C\c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)CC=C1
InChIInChI=1S/C39H32N2/c1-2-9-17-34(16-8-1)39(30-31-14-6-3-7-15-31)41(37-20-12-5-13-21-37)38-28-24-33(25-29-38)32-22-26-36(27-23-32)40-35-18-10-4-11-19-35/h1-16,18-30,40H,17H2/b39-30+
InChIKeyUSHCOGZHQLVFTF-DGTMVHHHSA-N
MW528.70 g/mol
LogP10.72
Rot. Bonds8

About 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline

4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline (PubChem CID 143004018) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline
PubChem CID143004018
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Name4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline
SMILESC1=CC=C(/C(=C\c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)CC=C1
InChIInChI=1S/C39H32N2/c1-2-9-17-34(16-8-1)39(30-31-14-6-3-7-15-31)41(37-20-12-5-13-21-37)38-28-24-33(25-29-38)32-22-26-36(27-23-32)40-35-18-10-4-11-19-35/h1-16,18-30,40H,17H2/b39-30+
InChIKeyUSHCOGZHQLVFTF-DGTMVHHHSA-N
XLogP10.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline?
The IUPAC name of 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline (CID 143004018) is 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline?
The canonical SMILES for 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline is C1=CC=C(/C(=C\c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)CC=C1.
What is the InChIKey of 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline?
The InChIKey is USHCOGZHQLVFTF-DGTMVHHHSA-N. The full InChI is InChI=1S/C39H32N2/c1-2-9-17-34(16-8-1)39(30-31-14-6-3-7-15-31)41(37-20-12-5-13-21-37)38-28-24-33(25-29-38)32-22-26-36(27-23-32)40-35-18-10-4-11-19-35/h1-16,18-30,40H,17H2/b39-30+.
What are the key properties of 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline?
4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline has a molecular weight of 528.70 g/mol, XLogP of 10.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-[(E)-1-cyclohepta-1,3,5-trien-1-yl-2-phenylethenyl]anilino)phenyl]-N-phenylaniline is sourced from PubChem (CID 143004018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).