(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile

C33H30N2 — CID 144924489

IUPAC(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\C)c1ccc(-c2ccc(-c3ccc(/C(C=C)=C/C(N)C#N)cc3)c(C=C)c2C=C)cc1
InChIInChI=1S/C33H30N2/c1-6-23(7-2)25-11-15-27(16-12-25)32-19-20-33(31(10-5)30(32)9-4)28-17-13-26(14-18-28)24(8-3)21-29(35)22-34/h6-21,29H,1,3-5,35H2,2H3/b23-7+,24-21+
InChIKeyJUCOEULBRQIKCK-OZHYFZAISA-N
MW454.62 g/mol
LogP8.32
Rot. Bonds9

About (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile

(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile (PubChem CID 144924489) has the molecular formula C33H30N2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile
PubChem CID144924489
Molecular FormulaC33H30N2
Molecular Weight454.62 g/mol
Exact Mass454.24
IUPAC Name(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\C)c1ccc(-c2ccc(-c3ccc(/C(C=C)=C/C(N)C#N)cc3)c(C=C)c2C=C)cc1
InChIInChI=1S/C33H30N2/c1-6-23(7-2)25-11-15-27(16-12-25)32-19-20-33(31(10-5)30(32)9-4)28-17-13-26(14-18-28)24(8-3)21-29(35)22-34/h6-21,29H,1,3-5,35H2,2H3/b23-7+,24-21+
InChIKeyJUCOEULBRQIKCK-OZHYFZAISA-N
XLogP8.32
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 58.32
H-Bond Donors ≤ 51
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 (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile?
The IUPAC name of (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile (CID 144924489) is (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile?
The canonical SMILES for (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile is C=C/C(=C\C)c1ccc(-c2ccc(-c3ccc(/C(C=C)=C/C(N)C#N)cc3)c(C=C)c2C=C)cc1.
What is the InChIKey of (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile?
The InChIKey is JUCOEULBRQIKCK-OZHYFZAISA-N. The full InChI is InChI=1S/C33H30N2/c1-6-23(7-2)25-11-15-27(16-12-25)32-19-20-33(31(10-5)30(32)9-4)28-17-13-26(14-18-28)24(8-3)21-29(35)22-34/h6-21,29H,1,3-5,35H2,2H3/b23-7+,24-21+.
What are the key properties of (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile?
(3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile has a molecular weight of 454.62 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-[4-[2,3-bis(ethenyl)-4-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]phenyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 144924489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).