(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

C29H24N4S — CID 155609931

About (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 155609931) has the molecular formula C29H24N4S and a molecular weight of 460.61 g/mol. Its IUPAC name is (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 155609931
• Molecular Formula: C29H24N4S
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.17
• IUPAC Name: (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc3c(c2)C(CCC)(CCC)c2ccccc2-3)c2nsnc12
• InChI: InChI=1S/C29H24N4S/c1-4-14-29(15-5-2)25-9-7-6-8-23(25)24-13-10-19(17-26(24)29)22-12-11-20(16-21(18-30)31-3)27-28(22)33-34-32-27/h6-13,16-17H,4-5,14-15H2,1-2H3/b21-16-
• InChIKey: PLZKJGKWKATGEE-PGMHBOJBSA-N
• XLogP: 8.01
• TPSA: 53.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (CID 155609931) is (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc3c(c2)C(CCC)(CCC)c2ccccc2-3)c2nsnc12.

What is the InChIKey of (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is PLZKJGKWKATGEE-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H24N4S/c1-4-14-29(15-5-2)25-9-7-6-8-23(25)24-13-10-19(17-26(24)29)22-12-11-20(16-21(18-30)31-3)27-28(22)33-34-32-27/h6-13,16-17H,4-5,14-15H2,1-2H3/b21-16-.

What are the key properties of (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 460.61 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 155609931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).