CID 177090348

C69H46BN5OPt-2 — CID 177090348

About CID 177090348

CID 177090348 (PubChem CID 177090348) has the molecular formula C69H46BN5OPt-2 and a molecular weight of 1178.12 g/mol.

Molecular Properties

• Compound Name: CID 177090348
• PubChem CID: 177090348
• Molecular Formula: C69H46BN5OPt-2
• Molecular Weight: 1178.12 g/mol
• Exact Mass: 1177.41
• IUPAC Name: —
• SMILES: [2H]c1c2c3c(c([2H])c1C([2H])([2H])[2H])-c1c(nc(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccc(-c8ccccc8)cc7)cccc6-c6ccc(C([2H])([2H])[2H])cc6)c6ccccc65)ccc4)c(-c4ccccc4)c1C([2H])([2H])[2H])N1B3N(c3ccc[c-]c31)c1ccccc1-2
• InChI: InChI=1S/C69H46BN5O.Pt/c1-44-32-34-49(35-33-44)54-25-17-26-55(50-38-36-48(37-39-50)47-18-6-4-7-19-47)67(54)73-43-72(60-28-12-13-29-61(60)73)52-22-16-23-53(42-52)76-69-64(51-20-8-5-9-21-51)46(3)65-58-41-45(2)40-57-56-24-10-11-27-59(56)74-62-30-14-15-31-63(62)75(68(65)71-69)70(74)66(57)58;/h4-30,32-41H,1-3H3;/q-2;/i1D3,2D3,3D3,40D,41D
• InChIKey: ABJDQGXJDFCBCN-BXGBZWRJSA-N
• XLogP: 16.53
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.12
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
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 CID 177090348?

The IUPAC name of CID 177090348 (CID 177090348) is not available.

What is the SMILES notation for CID 177090348?

The canonical SMILES for CID 177090348 is [2H]c1c2c3c(c([2H])c1C([2H])([2H])[2H])-c1c(nc(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccc(-c8ccccc8)cc7)cccc6-c6ccc(C([2H])([2H])[2H])cc6)c6ccccc65)ccc4)c(-c4ccccc4)c1C([2H])([2H])[2H])N1B3N(c3ccc[c-]c31)c1ccccc1-2.

What is the InChIKey of CID 177090348?

The InChIKey is ABJDQGXJDFCBCN-BXGBZWRJSA-N. The full InChI is InChI=1S/C69H46BN5O.Pt/c1-44-32-34-49(35-33-44)54-25-17-26-55(50-38-36-48(37-39-50)47-18-6-4-7-19-47)67(54)73-43-72(60-28-12-13-29-61(60)73)52-22-16-23-53(42-52)76-69-64(51-20-8-5-9-21-51)46(3)65-58-41-45(2)40-57-56-24-10-11-27-59(56)74-62-30-14-15-31-63(62)75(68(65)71-69)70(74)66(57)58;/h4-30,32-41H,1-3H3;/q-2;/i1D3,2D3,3D3,40D,41D;.

What are the key properties of CID 177090348?

CID 177090348 has a molecular weight of 1178.12 g/mol, XLogP of 16.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177090348 is sourced from PubChem (CID 177090348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).