4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline

C37H34N2 — CID 167084027

IUPAC4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline
SMILESC/C=C\C=C/C(C)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C37H34N2/c1-3-4-8-15-30(2)38(33-16-9-5-10-17-33)36-26-22-31(23-27-36)32-24-28-37(29-25-32)39(34-18-11-6-12-19-34)35-20-13-7-14-21-35/h3-30H,1-2H3/b4-3-,15-8-
InChIKeyOOSLGRNHQLWVHP-NHIILQCBSA-N
MW506.69 g/mol
LogP10.48
Rot. Bonds9

About 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline

4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline (PubChem CID 167084027) has the molecular formula C37H34N2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline
PubChem CID167084027
Molecular FormulaC37H34N2
Molecular Weight506.69 g/mol
Exact Mass506.27
IUPAC Name4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline
SMILESC/C=C\C=C/C(C)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C37H34N2/c1-3-4-8-15-30(2)38(33-16-9-5-10-17-33)36-26-22-31(23-27-36)32-24-28-37(29-25-32)39(34-18-11-6-12-19-34)35-20-13-7-14-21-35/h3-30H,1-2H3/b4-3-,15-8-
InChIKeyOOSLGRNHQLWVHP-NHIILQCBSA-N
XLogP10.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline (CID 167084027) is 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline is C/C=C\C=C/C(C)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline?
The InChIKey is OOSLGRNHQLWVHP-NHIILQCBSA-N. The full InChI is InChI=1S/C37H34N2/c1-3-4-8-15-30(2)38(33-16-9-5-10-17-33)36-26-22-31(23-27-36)32-24-28-37(29-25-32)39(34-18-11-6-12-19-34)35-20-13-7-14-21-35/h3-30H,1-2H3/b4-3-,15-8-.
What are the key properties of 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline?
4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 506.69 g/mol, XLogP of 10.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 167084027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).