[(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium

C39H42HfN2S-4 — CID 140503217

About [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium

[(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium (PubChem CID 140503217) has the molecular formula C39H42HfN2S-4 and a molecular weight of 749.34 g/mol. Its IUPAC name is [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium.

Molecular Properties

• Compound Name: [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium
• PubChem CID: 140503217
• Molecular Formula: C39H42HfN2S-4
• Molecular Weight: 749.34 g/mol
• Exact Mass: 750.26
• IUPAC Name: [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium
• SMILES: CC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1nc(-c2c3ccccc3cc3ccccc23)cs1.[CH3-].[CH3-].[CH3-].[Hf]
• InChI: InChI=1S/C36H33N2S.3CH3.Hf/c1-23(2)28-19-12-20-29(24(3)4)35(28)38-34(25-13-6-5-7-14-25)36-37-32(22-39-36)33-30-17-10-8-15-26(30)21-27-16-9-11-18-31(27)33;;;;/h5-24,34H,1-4H3;3*1H3;/q4*-1
• InChIKey: YGOCYVKVKSFTSU-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 26.99 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.34
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium?

The IUPAC name of [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium (CID 140503217) is [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium.

What is the SMILES notation for [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium?

The canonical SMILES for [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium is CC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1nc(-c2c3ccccc3cc3ccccc23)cs1.[CH3-].[CH3-].[CH3-].[Hf].

What is the InChIKey of [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium?

The InChIKey is YGOCYVKVKSFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2S.3CH3.Hf/c1-23(2)28-19-12-20-29(24(3)4)35(28)38-34(25-13-6-5-7-14-25)36-37-32(22-39-36)33-30-17-10-8-15-26(30)21-27-16-9-11-18-31(27)33;;;;/h5-24,34H,1-4H3;3*1H3;/q4*-1;.

What are the key properties of [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium?

[(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium has a molecular weight of 749.34 g/mol, XLogP of 12.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium is sourced from PubChem (CID 140503217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).