N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline

C30H32IN — CID 170058694

IUPACN-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline
SMILESC=C/C=C(\C=C)C(C)(C)c1ccc(N(I)c2ccc(C(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H32IN/c1-7-12-23(8-2)29(3,4)25-15-19-27(20-16-25)32(31)28-21-17-26(18-22-28)30(5,6)24-13-10-9-11-14-24/h7-22H,1-2H2,3-6H3/b23-12+
InChIKeyYFYXFLGDMSRLEP-FSJBWODESA-N
MW533.50 g/mol
LogP9.08
Rot. Bonds8

About N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline

N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline (PubChem CID 170058694) has the molecular formula C30H32IN and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline.

Molecular Properties

Compound NameN-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline
PubChem CID170058694
Molecular FormulaC30H32IN
Molecular Weight533.50 g/mol
Exact Mass533.16
IUPAC NameN-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline
SMILESC=C/C=C(\C=C)C(C)(C)c1ccc(N(I)c2ccc(C(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H32IN/c1-7-12-23(8-2)29(3,4)25-15-19-27(20-16-25)32(31)28-21-17-26(18-22-28)30(5,6)24-13-10-9-11-14-24/h7-22H,1-2H2,3-6H3/b23-12+
InChIKeyYFYXFLGDMSRLEP-FSJBWODESA-N
XLogP9.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
4-tert-butyl-N-[(2Z)-2-tert-butylpenta-2,4-dienyl]-N-phenylaniline
CID 142315139
3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 142136555
2-phenylpropan-2-ylbenzene
CID 13065
[(5R,6R,7E)-6-butyl-7-ethenyl-5,6-dimethyldeca-7,9-dien-5-yl]benzene
CID 166095952
(2E)-2-ethenyl-1-(4-methoxyphenyl)-N-methyl-1-phenylpenta-2,4-dien-1-amine
CID 176716504
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
O-[2-ethenyl-4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]hydroxylamine
CID 144957240
copper;tetrakis(4-(2-phenylpropan-2-yl)phenol)
CID 87921790
(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
CID 88999679
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline?
The IUPAC name of N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline (CID 170058694) is N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline.
What is the SMILES notation for N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline?
The canonical SMILES for N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline is C=C/C=C(\C=C)C(C)(C)c1ccc(N(I)c2ccc(C(C)(C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline?
The InChIKey is YFYXFLGDMSRLEP-FSJBWODESA-N. The full InChI is InChI=1S/C30H32IN/c1-7-12-23(8-2)29(3,4)25-15-19-27(20-16-25)32(31)28-21-17-26(18-22-28)30(5,6)24-13-10-9-11-14-24/h7-22H,1-2H2,3-6H3/b23-12+.
What are the key properties of N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline?
N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline has a molecular weight of 533.50 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]phenyl]-N-iodo-4-(2-phenylpropan-2-yl)aniline is sourced from PubChem (CID 170058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).