2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine

C47H44N2 — CID 89267306

IUPAC2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine
SMILESC=C/C=C\C=C(/C)c1c(N(c2cccc(C)c2)c2cccc(C)c2)ccc(N(c2cccc(C)c2)c2cccc(C)c2)c1-c1ccccc1
InChIInChI=1S/C47H44N2/c1-7-8-10-21-38(6)46-44(48(40-24-13-17-34(2)30-40)41-25-14-18-35(3)31-41)28-29-45(47(46)39-22-11-9-12-23-39)49(42-26-15-19-36(4)32-42)43-27-16-20-37(5)33-43/h7-33H,1H2,2-6H3/b10-8-,38-21+
InChIKeyGAHSQUOTAAJEKB-DFKBBORLSA-N
MW636.88 g/mol
LogP13.67
Rot. Bonds10

About 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine

2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine (PubChem CID 89267306) has the molecular formula C47H44N2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine
PubChem CID89267306
Molecular FormulaC47H44N2
Molecular Weight636.88 g/mol
Exact Mass636.35
IUPAC Name2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine
SMILESC=C/C=C\C=C(/C)c1c(N(c2cccc(C)c2)c2cccc(C)c2)ccc(N(c2cccc(C)c2)c2cccc(C)c2)c1-c1ccccc1
InChIInChI=1S/C47H44N2/c1-7-8-10-21-38(6)46-44(48(40-24-13-17-34(2)30-40)41-25-14-18-35(3)31-41)28-29-45(47(46)39-22-11-9-12-23-39)49(42-26-15-19-36(4)32-42)43-27-16-20-37(5)33-43/h7-33H,1H2,2-6H3/b10-8-,38-21+
InChIKeyGAHSQUOTAAJEKB-DFKBBORLSA-N
XLogP13.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5,6,8-triphenylnaphthalen-2-yl]-N-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 167172367
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
CID 144614212
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 139317859
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
CID 21044922
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine
CID 137386271

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine?
The IUPAC name of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine (CID 89267306) is 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine is C=C/C=C\C=C(/C)c1c(N(c2cccc(C)c2)c2cccc(C)c2)ccc(N(c2cccc(C)c2)c2cccc(C)c2)c1-c1ccccc1.
What is the InChIKey of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine?
The InChIKey is GAHSQUOTAAJEKB-DFKBBORLSA-N. The full InChI is InChI=1S/C47H44N2/c1-7-8-10-21-38(6)46-44(48(40-24-13-17-34(2)30-40)41-25-14-18-35(3)31-41)28-29-45(47(46)39-22-11-9-12-23-39)49(42-26-15-19-36(4)32-42)43-27-16-20-37(5)33-43/h7-33H,1H2,2-6H3/b10-8-,38-21+.
What are the key properties of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine?
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine has a molecular weight of 636.88 g/mol, XLogP of 13.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,4-N,4-N-tetrakis(3-methylphenyl)-3-phenylbenzene-1,4-diamine is sourced from PubChem (CID 89267306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).