CID 140933006

C60H47N3Pt — CID 140933006

About CID 140933006

CID 140933006 (PubChem CID 140933006) has the molecular formula C60H47N3Pt and a molecular weight of 1005.13 g/mol.

Molecular Properties

• Compound Name: CID 140933006
• PubChem CID: 140933006
• Molecular Formula: C60H47N3Pt
• Molecular Weight: 1005.13 g/mol
• Exact Mass: 1004.34
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccc(-c4ccccc4)cc3)cc(n1)-c1[c-]c(ccc1)-c1cc(-c3ccc(-c4ccccc4)cc3)cc-2n1.[Pt+2]
• InChI: InChI=1S/C60H47N3.Pt/c1-59(2,3)47-33-49-50-34-48(60(4,5)6)36-52-56-32-46(42-26-22-40(23-27-42)38-16-11-8-12-17-38)30-54(62-56)44-19-13-18-43(28-44)53-29-45(31-55(61-53)51(35-47)57(49)63-58(50)52)41-24-20-39(21-25-41)37-14-9-7-10-15-37;/h7-27,29-36H,1-6H3;/q-2;+2
• InChIKey: HSPUQPQNXQTALE-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 39.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.13
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 140933006?

The IUPAC name of CID 140933006 (CID 140933006) is not available.

What is the SMILES notation for CID 140933006?

The canonical SMILES for CID 140933006 is CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccc(-c4ccccc4)cc3)cc(n1)-c1[c-]c(ccc1)-c1cc(-c3ccc(-c4ccccc4)cc3)cc-2n1.[Pt+2].

What is the InChIKey of CID 140933006?

The InChIKey is HSPUQPQNXQTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47N3.Pt/c1-59(2,3)47-33-49-50-34-48(60(4,5)6)36-52-56-32-46(42-26-22-40(23-27-42)38-16-11-8-12-17-38)30-54(62-56)44-19-13-18-43(28-44)53-29-45(31-55(61-53)51(35-47)57(49)63-58(50)52)41-24-20-39(21-25-41)37-14-9-7-10-15-37;/h7-27,29-36H,1-6H3;/q-2;+2.

What are the key properties of CID 140933006?

CID 140933006 has a molecular weight of 1005.13 g/mol, XLogP of 15.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140933006 is sourced from PubChem (CID 140933006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).