CID 164729192

C66H49BN6OPtSi-2 — CID 164729192

About CID 164729192

CID 164729192 (PubChem CID 164729192) has the molecular formula C66H49BN6OPtSi-2 and a molecular weight of 1176.13 g/mol.

Molecular Properties

• Compound Name: CID 164729192
• PubChem CID: 164729192
• Molecular Formula: C66H49BN6OPtSi-2
• Molecular Weight: 1176.13 g/mol
• Exact Mass: 1175.35
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)[Si](C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3c4c5c(cc32)N(c2ccccc2)c2ccccc2B5c2ccccc2N4c2ccccc2)c1.[Pt]
• InChI: InChI=1S/C66H49BN6OSi.Pt/c1-66(2,3)43-36-37-68-61(38-43)73-55-39-47(74-48-33-35-59-56(40-48)70-42-69(44-20-9-6-10-21-44)54-30-19-31-60(64(54)70)75(59,4)5)32-34-49(55)62-57(73)41-58-63-65(62)72(46-24-13-8-14-25-46)53-29-18-16-27-51(53)67(63)50-26-15-17-28-52(50)71(58)45-22-11-7-12-23-45;/h6-38,41H,1-5H3;/q-2
• InChIKey: MRBGYUYYSFSMNP-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 42.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.13
LogP ≤ 5	12.11
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164729192?

The IUPAC name of CID 164729192 (CID 164729192) is not available.

What is the SMILES notation for CID 164729192?

The canonical SMILES for CID 164729192 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)[Si](C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3c4c5c(cc32)N(c2ccccc2)c2ccccc2B5c2ccccc2N4c2ccccc2)c1.[Pt].

What is the InChIKey of CID 164729192?

The InChIKey is MRBGYUYYSFSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49BN6OSi.Pt/c1-66(2,3)43-36-37-68-61(38-43)73-55-39-47(74-48-33-35-59-56(40-48)70-42-69(44-20-9-6-10-21-44)54-30-19-31-60(64(54)70)75(59,4)5)32-34-49(55)62-57(73)41-58-63-65(62)72(46-24-13-8-14-25-46)53-29-18-16-27-51(53)67(63)50-26-15-17-28-52(50)71(58)45-22-11-7-12-23-45;/h6-38,41H,1-5H3;/q-2;.

What are the key properties of CID 164729192?

CID 164729192 has a molecular weight of 1176.13 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164729192 is sourced from PubChem (CID 164729192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).