2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile

C55H35N5S — CID 146248723

About 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile

2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile (PubChem CID 146248723) has the molecular formula C55H35N5S and a molecular weight of 797.99 g/mol. Its IUPAC name is 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile
• PubChem CID: 146248723
• Molecular Formula: C55H35N5S
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.26
• IUPAC Name: 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile
• SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5n(-c5cccc6ccccc56)c4c3)c3nsnc23)cc1
• InChI: InChI=1S/C55H35N5S/c56-36-48(53(39-16-4-1-5-17-39)40-18-6-2-7-19-40)38-27-30-43(31-28-38)59(42-21-8-3-9-22-42)51-34-33-45(54-55(51)58-61-57-54)41-29-32-47-46-24-12-13-25-50(46)60(52(47)35-41)49-26-14-20-37-15-10-11-23-44(37)49/h1-35H
• InChIKey: GXXLAHUKHSLJMO-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile?

The IUPAC name of 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile (CID 146248723) is 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile.

What is the SMILES notation for 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile?

The canonical SMILES for 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile is N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5n(-c5cccc6ccccc56)c4c3)c3nsnc23)cc1.

What is the InChIKey of 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile?

The InChIKey is GXXLAHUKHSLJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5S/c56-36-48(53(39-16-4-1-5-17-39)40-18-6-2-7-19-40)38-27-30-43(31-28-38)59(42-21-8-3-9-22-42)51-34-33-45(54-55(51)58-61-57-54)41-29-32-47-46-24-12-13-25-50(46)60(52(47)35-41)49-26-14-20-37-15-10-11-23-44(37)49/h1-35H.

What are the key properties of 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile?

2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile has a molecular weight of 797.99 g/mol, XLogP of 14.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 146248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).