[4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum

C45H40BN4OPt-3 — CID 176767254

About [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum

[4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum (PubChem CID 176767254) has the molecular formula C45H40BN4OPt-3 and a molecular weight of 858.73 g/mol. Its IUPAC name is [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum.

Molecular Properties

• Compound Name: [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum
• PubChem CID: 176767254
• Molecular Formula: C45H40BN4OPt-3
• Molecular Weight: 858.73 g/mol
• Exact Mass: 858.30
• IUPAC Name: [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum
• SMILES: Cc1cc(C)c(B(c2ccc(-n3c4ccc(Oc5[c-]c(N6C=CN(C)[CH-]6)ccc5)[c-]c4c4ncccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Pt]
• InChI: InChI=1S/C45H40BN4O.Pt/c1-29-22-31(3)43(32(4)23-29)46(44-33(5)24-30(2)25-34(44)6)35-13-15-36(16-14-35)50-41-18-17-39(27-40(41)45-42(50)12-9-19-47-45)51-38-11-8-10-37(26-38)49-21-20-48(7)28-49;/h8-25,28H,1-7H3;/q-3
• InChIKey: ULLOXSGKPPDNLM-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.73
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum?

The IUPAC name of [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum (CID 176767254) is [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum.

What is the SMILES notation for [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum?

The canonical SMILES for [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum is Cc1cc(C)c(B(c2ccc(-n3c4ccc(Oc5[c-]c(N6C=CN(C)[CH-]6)ccc5)[c-]c4c4ncccc43)cc2)c2c(C)cc(C)cc2C)c(C)c1.[Pt].

What is the InChIKey of [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum?

The InChIKey is ULLOXSGKPPDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40BN4O.Pt/c1-29-22-31(3)43(32(4)23-29)46(44-33(5)24-30(2)25-34(44)6)35-13-15-36(16-14-35)50-41-18-17-39(27-40(41)45-42(50)12-9-19-47-45)51-38-11-8-10-37(26-38)49-21-20-48(7)28-49;/h8-25,28H,1-7H3;/q-3;.

What are the key properties of [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum?

[4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum has a molecular weight of 858.73 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-9H-pyrido[3,2-b]indol-9-id-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum is sourced from PubChem (CID 176767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).