2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C47H37N5S2 — CID 102441177

About 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 102441177) has the molecular formula C47H37N5S2 and a molecular weight of 735.98 g/mol. Its IUPAC name is 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• PubChem CID: 102441177
• Molecular Formula: C47H37N5S2
• Molecular Weight: 735.98 g/mol
• Exact Mass: 735.25
• IUPAC Name: 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(C(C#N)=C(C#N)C#N)s2)ccc1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
• InChI: InChI=1S/C47H37N5S2/c1-31(2)38-16-11-17-39(32(3)4)47(38)52-41(22-23-42(52)46-27-25-44(54-46)40(30-50)34(28-48)29-49)45-26-24-43(53-45)33-18-20-37(21-19-33)51(35-12-7-5-8-13-35)36-14-9-6-10-15-36/h5-27,31-32H,1-4H3
• InChIKey: AHWWHOWVLBNBQE-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 79.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.98
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The IUPAC name of 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 102441177) is 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

What is the SMILES notation for 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The canonical SMILES for 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(C(C#N)=C(C#N)C#N)s2)ccc1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.

What is the InChIKey of 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

The InChIKey is AHWWHOWVLBNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N5S2/c1-31(2)38-16-11-17-39(32(3)4)47(38)52-41(22-23-42(52)46-27-25-44(54-46)40(30-50)34(28-48)29-49)45-26-24-43(53-45)33-18-20-37(21-19-33)51(35-12-7-5-8-13-35)36-14-9-6-10-15-36/h5-27,31-32H,1-4H3.

What are the key properties of 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?

2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 735.98 g/mol, XLogP of 13.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2,6-di(propan-2-yl)phenyl]-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 102441177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).