N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline

C64H56N2 — CID 166778206

IUPACN-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline
SMILESC=C/C=C\C=C\N(C(=C)/C=C/C(=C/c1ccc2ccccc2c1)C(=C)/C=C\C(=C)C1=CC=C(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H56N2/c1-5-6-7-19-46-65(61-40-36-57(37-41-61)54-20-11-8-12-21-54)51(4)30-32-59(47-52-31-33-56-24-17-18-25-60(56)48-52)50(3)29-28-49(2)53-34-42-63(43-35-53)66(62-26-15-10-16-27-62)64-44-38-58(39-45-64)55-22-13-9-14-23-55/h5-26,28-34,36-42,44-48,62H,1-4,27,35,43H2/b7-6-,29-28-,32-30-,46-19+,59-47-
InChIKeyGFPKMOADOFONCA-YXMPJKPZSA-N
MW853.17 g/mol
LogP17.05
Rot. Bonds17

About N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline

N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline (PubChem CID 166778206) has the molecular formula C64H56N2 and a molecular weight of 853.17 g/mol. Its IUPAC name is N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline
PubChem CID166778206
Molecular FormulaC64H56N2
Molecular Weight853.17 g/mol
Exact Mass852.44
IUPAC NameN-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline
SMILESC=C/C=C\C=C\N(C(=C)/C=C/C(=C/c1ccc2ccccc2c1)C(=C)/C=C\C(=C)C1=CC=C(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H56N2/c1-5-6-7-19-46-65(61-40-36-57(37-41-61)54-20-11-8-12-21-54)51(4)30-32-59(47-52-31-33-56-24-17-18-25-60(56)48-52)50(3)29-28-49(2)53-34-42-63(43-35-53)66(62-26-15-10-16-27-62)64-44-38-58(39-45-64)55-22-13-9-14-23-55/h5-26,28-34,36-42,44-48,62H,1-4,27,35,43H2/b7-6-,29-28-,32-30-,46-19+,59-47-
InChIKeyGFPKMOADOFONCA-YXMPJKPZSA-N
XLogP17.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.17
LogP ≤ 517.05
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 N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline?
The IUPAC name of N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline (CID 166778206) is N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline.
What is the SMILES notation for N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline?
The canonical SMILES for N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline is C=C/C=C\C=C\N(C(=C)/C=C/C(=C/c1ccc2ccccc2c1)C(=C)/C=C\C(=C)C1=CC=C(N(c2ccc(-c3ccccc3)cc2)C2C=CC=CC2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline?
The InChIKey is GFPKMOADOFONCA-YXMPJKPZSA-N. The full InChI is InChI=1S/C64H56N2/c1-5-6-7-19-46-65(61-40-36-57(37-41-61)54-20-11-8-12-21-54)51(4)30-32-59(47-52-31-33-56-24-17-18-25-60(56)48-52)50(3)29-28-49(2)53-34-42-63(43-35-53)66(62-26-15-10-16-27-62)64-44-38-58(39-45-64)55-22-13-9-14-23-55/h5-26,28-34,36-42,44-48,62H,1-4,27,35,43H2/b7-6-,29-28-,32-30-,46-19+,59-47-.
What are the key properties of N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline?
N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline has a molecular weight of 853.17 g/mol, XLogP of 17.05, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z,7Z)-9-[4-(N-cyclohexa-2,4-dien-1-yl-4-phenylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-5-(naphthalen-2-ylmethylidene)deca-1,3,7,9-tetraen-2-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-4-phenylaniline is sourced from PubChem (CID 166778206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).