2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile

C36H42N4O3S — CID 100988732

About 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile (PubChem CID 100988732) has the molecular formula C36H42N4O3S and a molecular weight of 610.82 g/mol. Its IUPAC name is 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile
• PubChem CID: 100988732
• Molecular Formula: C36H42N4O3S
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.30
• IUPAC Name: 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile
• SMILES: CCCCC1(CCCC)CC(=C(C#N)C#N)C(C#N)=C1/C=C/c1sc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1CO
• InChI: InChI=1S/C36H42N4O3S/c1-3-5-15-36(16-6-4-2)22-32(29(23-37)24-38)33(25-39)34(36)13-14-35-28(26-43)21-31(44-35)12-9-27-7-10-30(11-8-27)40(17-19-41)18-20-42/h7-14,21,41-43H,3-6,15-20,22,26H2,1-2H3/b12-9+,14-13+
• InChIKey: IFBMGRPSXSFXHU-KAQIVPQOSA-N
• XLogP: 7.15
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile?

The IUPAC name of 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile (CID 100988732) is 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile is CCCCC1(CCCC)CC(=C(C#N)C#N)C(C#N)=C1/C=C/c1sc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1CO.

What is the InChIKey of 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile?

The InChIKey is IFBMGRPSXSFXHU-KAQIVPQOSA-N. The full InChI is InChI=1S/C36H42N4O3S/c1-3-5-15-36(16-6-4-2)22-32(29(23-37)24-38)33(25-39)34(36)13-14-35-28(26-43)21-31(44-35)12-9-27-7-10-30(11-8-27)40(17-19-41)18-20-42/h7-14,21,41-43H,3-6,15-20,22,26H2,1-2H3/b12-9+,14-13+.

What are the key properties of 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile?

2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile has a molecular weight of 610.82 g/mol, XLogP of 7.15, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 100988732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).