CID 177058338

C82H68BCd2N3S — CID 177058338

About CID 177058338

CID 177058338 (PubChem CID 177058338) has the molecular formula C82H68BCd2N3S and a molecular weight of 1363.17 g/mol.

Molecular Properties

• Compound Name: CID 177058338
• PubChem CID: 177058338
• Molecular Formula: C82H68BCd2N3S
• Molecular Weight: 1363.17 g/mol
• Exact Mass: 1365.33
• IUPAC Name: —
• SMILES: [CH2-]c1c(C(C)(C)C)cc2c3c1N(c1[c-]cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c[c-]1)c1[c-]c(C(C)(C)C)ccc1B3c1cc3c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c3cc1N2c1ccc(-c2cccc3sc4ccccc4c23)cc1.[Cd+2].[Cd+2]
• InChI: InChI=1S/C82H68BN3S.2Cd/c1-49-66(81(8,9)10)47-73-77-78(49)86(57-36-29-50(30-37-57)52-33-40-65-61(43-52)59-23-16-18-26-64(59)82(65,11)12)71-45-54(80(5,6)7)34-41-67(71)83(77)68-46-63-62-44-53(79(2,3)4)35-42-69(62)84(55-21-14-13-15-22-55)70(63)48-72(68)85(73)56-38-31-51(32-39-56)58-25-20-28-75-76(58)60-24-17-19-27-74(60)87-75;;/h13-35,38-44,46-48H,1H2,2-12H3;;/q-4;2*+2
• InChIKey: KAORUZSEMPPAIV-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.17
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 177058338?

The IUPAC name of CID 177058338 (CID 177058338) is not available.

What is the SMILES notation for CID 177058338?

The canonical SMILES for CID 177058338 is [CH2-]c1c(C(C)(C)C)cc2c3c1N(c1[c-]cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c[c-]1)c1[c-]c(C(C)(C)C)ccc1B3c1cc3c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c3cc1N2c1ccc(-c2cccc3sc4ccccc4c23)cc1.[Cd+2].[Cd+2].

What is the InChIKey of CID 177058338?

The InChIKey is KAORUZSEMPPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68BN3S.2Cd/c1-49-66(81(8,9)10)47-73-77-78(49)86(57-36-29-50(30-37-57)52-33-40-65-61(43-52)59-23-16-18-26-64(59)82(65,11)12)71-45-54(80(5,6)7)34-41-67(71)83(77)68-46-63-62-44-53(79(2,3)4)35-42-69(62)84(55-21-14-13-15-22-55)70(63)48-72(68)85(73)56-38-31-51(32-39-56)58-25-20-28-75-76(58)60-24-17-19-27-74(60)87-75;;/h13-35,38-44,46-48H,1H2,2-12H3;;/q-4;2*+2.

What are the key properties of CID 177058338?

CID 177058338 has a molecular weight of 1363.17 g/mol, XLogP of 20.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177058338 is sourced from PubChem (CID 177058338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).