1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C49H51N3 — CID 135251840

IUPAC1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC/C=C\C(=C/C)N(/C(C)=C/C=C(\C)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1N(c1ccccc1)c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C49H51N3/c1-8-22-41(10-3)50(43-25-15-12-16-26-43)40(7)33-32-39(6)48-35-34-47(51(42(11-4)23-9-2)44-27-17-13-18-28-44)37-49(48)52(45-29-19-14-20-30-45)46-31-21-24-38(5)36-46/h8-37H,1-7H3/b22-8-,23-9-,39-32+,40-33+,41-10+,42-11+
InChIKeyMHQIBLVXEBKPBV-QBFQLHHKSA-N
MW681.97 g/mol
LogP14.38
Rot. Bonds13

About 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 135251840) has the molecular formula C49H51N3 and a molecular weight of 681.97 g/mol. Its IUPAC name is 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID135251840
Molecular FormulaC49H51N3
Molecular Weight681.97 g/mol
Exact Mass681.41
IUPAC Name1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC/C=C\C(=C/C)N(/C(C)=C/C=C(\C)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1N(c1ccccc1)c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C49H51N3/c1-8-22-41(10-3)50(43-25-15-12-16-26-43)40(7)33-32-39(6)48-35-34-47(51(42(11-4)23-9-2)44-27-17-13-18-28-44)37-49(48)52(45-29-19-14-20-30-45)46-31-21-24-38(5)36-46/h8-37H,1-7H3/b22-8-,23-9-,39-32+,40-33+,41-10+,42-11+
InChIKeyMHQIBLVXEBKPBV-QBFQLHHKSA-N
XLogP14.38
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 135251840) is 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is C/C=C\C(=C/C)N(/C(C)=C/C=C(\C)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1N(c1ccccc1)c1cccc(C)c1)c1ccccc1.
What is the InChIKey of 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is MHQIBLVXEBKPBV-QBFQLHHKSA-N. The full InChI is InChI=1S/C49H51N3/c1-8-22-41(10-3)50(43-25-15-12-16-26-43)40(7)33-32-39(6)48-35-34-47(51(42(11-4)23-9-2)44-27-17-13-18-28-44)37-49(48)52(45-29-19-14-20-30-45)46-31-21-24-38(5)36-46/h8-37H,1-7H3/b22-8-,23-9-,39-32+,40-33+,41-10+,42-11+.
What are the key properties of 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 681.97 g/mol, XLogP of 14.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 135251840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).