carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium

C34H40HfN2S2-4 — CID 140503166

About carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium

carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium (PubChem CID 140503166) has the molecular formula C34H40HfN2S2-4 and a molecular weight of 719.33 g/mol. Its IUPAC name is carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium.

Molecular Properties

• Compound Name: carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium
• PubChem CID: 140503166
• Molecular Formula: C34H40HfN2S2-4
• Molecular Weight: 719.33 g/mol
• Exact Mass: 720.21
• IUPAC Name: carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium
• SMILES: Cc1sc2ccccc2c1-c1csc(C([N-]c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1.[CH3-].[CH3-].[CH3-].[Hf]
• InChI: InChI=1S/C31H31N2S2.3CH3.Hf/c1-19(2)23-15-11-16-24(20(3)4)30(23)33-29(22-12-7-6-8-13-22)31-32-26(18-34-31)28-21(5)35-27-17-10-9-14-25(27)28;;;;/h6-20,29H,1-5H3;3*1H3;/q4*-1
• InChIKey: BYHMPFZBBXAZRA-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 26.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.33
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium?

The IUPAC name of carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium (CID 140503166) is carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium.

What is the SMILES notation for carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium?

The canonical SMILES for carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium is Cc1sc2ccccc2c1-c1csc(C([N-]c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1.[CH3-].[CH3-].[CH3-].[Hf].

What is the InChIKey of carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium?

The InChIKey is BYHMPFZBBXAZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2S2.3CH3.Hf/c1-19(2)23-15-11-16-24(20(3)4)30(23)33-29(22-12-7-6-8-13-22)31-32-26(18-34-31)28-21(5)35-27-17-10-9-14-25(27)28;;;;/h6-20,29H,1-5H3;3*1H3;/q4*-1;.

What are the key properties of carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium?

carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium has a molecular weight of 719.33 g/mol, XLogP of 11.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium is sourced from PubChem (CID 140503166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).