[1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum

C40H38N6Pt-2 — CID 162500028

About [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum

[1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum (PubChem CID 162500028) has the molecular formula C40H38N6Pt-2 and a molecular weight of 797.86 g/mol. Its IUPAC name is [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum
• PubChem CID: 162500028
• Molecular Formula: C40H38N6Pt-2
• Molecular Weight: 797.86 g/mol
• Exact Mass: 797.28
• IUPAC Name: [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum
• SMILES: Cn1ccn(-c2[c-]c(N(c3[c-]c4c(cc3)c3cnccc3n4-c3ccccn3)c3c(C(C)(C)C)cccc3C(C)(C)C)ccc2)c1=[Pt]
• InChI: InChI=1S/C40H38N6.Pt/c1-39(2,3)33-14-11-15-34(40(4,5)6)38(33)45(29-13-10-12-28(24-29)44-23-22-43(7)27-44)30-17-18-31-32-26-41-21-19-35(32)46(36(31)25-30)37-16-8-9-20-42-37;/h8-23,26H,1-7H3;/q-2
• InChIKey: KWQGKHMWCFATFP-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 43.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.86
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum (CID 162500028) is [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum is Cn1ccn(-c2[c-]c(N(c3[c-]c4c(cc3)c3cnccc3n4-c3ccccn3)c3c(C(C)(C)C)cccc3C(C)(C)C)ccc2)c1=[Pt].

What is the InChIKey of [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum?

The InChIKey is KWQGKHMWCFATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6.Pt/c1-39(2,3)33-14-11-15-34(40(4,5)6)38(33)45(29-13-10-12-28(24-29)44-23-22-43(7)27-44)30-17-18-31-32-26-41-21-19-35(32)46(36(31)25-30)37-16-8-9-20-42-37;/h8-23,26H,1-7H3;/q-2;.

What are the key properties of [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum?

[1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum has a molecular weight of 797.86 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).