3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)

C51H42N2Pt — CID 153428761

About 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)

3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+) (PubChem CID 153428761) has the molecular formula C51H42N2Pt and a molecular weight of 877.99 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+).

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)
• PubChem CID: 153428761
• Molecular Formula: C51H42N2Pt
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.30
• IUPAC Name: 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)
• SMILES: CC(C)(C)c1cc(-c2cc3ccccc3cn2)[c-]c(C2(c3[c-]c(-c4cc(C(C)(C)C)ccn4)c4ccccc4c3)c3ccccc3-c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C51H42N2.Pt/c1-49(2,3)37-23-24-52-48(31-37)44-30-40(25-34-16-9-10-18-41(34)44)51(45-21-13-11-19-42(45)43-20-12-14-22-46(43)51)39-27-36(26-38(29-39)50(4,5)6)47-28-33-15-7-8-17-35(33)32-53-47;/h7-26,28-29,31-32H,1-6H3;/q-2;+2
• InChIKey: IIDZDFCSGAJDDN-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	12.67
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 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)?

The IUPAC name of 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+) (CID 153428761) is 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+).

What is the SMILES notation for 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)?

The canonical SMILES for 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+) is CC(C)(C)c1cc(-c2cc3ccccc3cn2)[c-]c(C2(c3[c-]c(-c4cc(C(C)(C)C)ccn4)c4ccccc4c3)c3ccccc3-c3ccccc32)c1.[Pt+2].

What is the InChIKey of 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)?

The InChIKey is IIDZDFCSGAJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2.Pt/c1-49(2,3)37-23-24-52-48(31-37)44-30-40(25-34-16-9-10-18-41(34)44)51(45-21-13-11-19-42(45)43-20-12-14-22-46(43)51)39-27-36(26-38(29-39)50(4,5)6)47-28-33-15-7-8-17-35(33)32-53-47;/h7-26,28-29,31-32H,1-6H3;/q-2;+2.

What are the key properties of 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)?

3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+) has a molecular weight of 877.99 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+) is sourced from PubChem (CID 153428761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).