N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline

C44H43N — CID 134256907

IUPACN-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
SMILESC/C=C(\C=C/CC)c1ccc(N(C2=C(C3=CC=C(c4ccccc4C)CC3)CCC=C2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C44H43N/c1-4-6-15-34(5-2)36-25-29-40(30-26-36)45(41-31-27-37(28-32-41)35-16-8-7-9-17-35)44-20-13-12-19-43(44)39-23-21-38(22-24-39)42-18-11-10-14-33(42)3/h5-11,13-18,20-21,23,25-32H,4,12,19,22,24H2,1-3H3/b15-6-,34-5+
InChIKeyHFQCDGYZRTVBRM-BWWBISQDSA-N
MW585.84 g/mol
LogP12.58
Rot. Bonds9

About N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline

N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline (PubChem CID 134256907) has the molecular formula C44H43N and a molecular weight of 585.84 g/mol. Its IUPAC name is N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
PubChem CID134256907
Molecular FormulaC44H43N
Molecular Weight585.84 g/mol
Exact Mass585.34
IUPAC NameN-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline
SMILESC/C=C(\C=C/CC)c1ccc(N(C2=C(C3=CC=C(c4ccccc4C)CC3)CCC=C2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C44H43N/c1-4-6-15-34(5-2)36-25-29-40(30-26-36)45(41-31-27-37(28-32-41)35-16-8-7-9-17-35)44-20-13-12-19-43(44)39-23-21-38(22-24-39)42-18-11-10-14-33(42)3/h5-11,13-18,20-21,23,25-32H,4,12,19,22,24H2,1-3H3/b15-6-,34-5+
InChIKeyHFQCDGYZRTVBRM-BWWBISQDSA-N
XLogP12.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The IUPAC name of N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline (CID 134256907) is N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline.
What is the SMILES notation for N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The canonical SMILES for N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline is C/C=C(\C=C/CC)c1ccc(N(C2=C(C3=CC=C(c4ccccc4C)CC3)CCC=C2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
The InChIKey is HFQCDGYZRTVBRM-BWWBISQDSA-N. The full InChI is InChI=1S/C44H43N/c1-4-6-15-34(5-2)36-25-29-40(30-26-36)45(41-31-27-37(28-32-41)35-16-8-7-9-17-35)44-20-13-12-19-43(44)39-23-21-38(22-24-39)42-18-11-10-14-33(42)3/h5-11,13-18,20-21,23,25-32H,4,12,19,22,24H2,1-3H3/b15-6-,34-5+.
What are the key properties of N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline?
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline has a molecular weight of 585.84 g/mol, XLogP of 12.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-[2-[4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-phenylaniline is sourced from PubChem (CID 134256907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).