2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum

C38H30BN4O2Pt- — CID 169078631

About 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum

2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum (PubChem CID 169078631) has the molecular formula C38H30BN4O2Pt- and a molecular weight of 780.57 g/mol. Its IUPAC name is 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum
• PubChem CID: 169078631
• Molecular Formula: C38H30BN4O2Pt-
• Molecular Weight: 780.57 g/mol
• Exact Mass: 780.21
• IUPAC Name: 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4[c-]c5c(cc4)N(c4ccccc4)c4ccccc4B5O)nc32)c1.[Pt]
• InChI: InChI=1S/C38H30BN4O2.Pt/c1-38(2,3)25-21-22-40-35(23-25)43-32-15-9-7-13-28(32)29-18-20-36(41-37(29)43)45-27-17-19-34-31(24-27)39(44)30-14-8-10-16-33(30)42(34)26-11-5-4-6-12-26;/h4-23,44H,1-3H3;/q-1
• InChIKey: ZNBKDUPSVHRISH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.57
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum?

The IUPAC name of 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum (CID 169078631) is 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum.

What is the SMILES notation for 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum?

The canonical SMILES for 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4[c-]c5c(cc4)N(c4ccccc4)c4ccccc4B5O)nc32)c1.[Pt].

What is the InChIKey of 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum?

The InChIKey is ZNBKDUPSVHRISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN4O2.Pt/c1-38(2,3)25-21-22-40-35(23-25)43-32-15-9-7-13-28(32)29-18-20-36(41-37(29)43)45-27-17-19-34-31(24-27)39(44)30-14-8-10-16-33(30)42(34)26-11-5-4-6-12-26;/h4-23,44H,1-3H3;/q-1;.

What are the key properties of 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum?

2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum has a molecular weight of 780.57 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-10-hydroxy-5-phenyl-1H-benzo[b][1,4]benzazaborinin-1-ide;platinum is sourced from PubChem (CID 169078631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).