CID 177089977

C64H44BN5OPt-2 — CID 177089977

About CID 177089977

CID 177089977 (PubChem CID 177089977) has the molecular formula C64H44BN5OPt-2 and a molecular weight of 1104.98 g/mol.

Molecular Properties

• Compound Name: CID 177089977
• PubChem CID: 177089977
• Molecular Formula: C64H44BN5OPt-2
• Molecular Weight: 1104.98 g/mol
• Exact Mass: 1104.33
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)ccc3)c3ccccc32)c1
• InChI: InChI=1S/C64H44BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-33,35-39H,1-3H3;/q-2
• InChIKey: CQBSKHFJZJLVNU-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.98
LogP ≤ 5	15.23
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 177089977?

The IUPAC name of CID 177089977 (CID 177089977) is not available.

What is the SMILES notation for CID 177089977?

The canonical SMILES for CID 177089977 is CC(C)(C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4ccc5c(n4)N4B6c7c(cccc7-5)-c5ccccc5N6c5ccc[c-]c54)ccc3)c3ccccc32)c1.

What is the InChIKey of CID 177089977?

The InChIKey is CQBSKHFJZJLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44BN5O.Pt/c1-64(2,3)46-38-44(42-19-6-4-7-20-42)37-45(39-46)50-27-17-26-49(43-21-8-5-9-22-43)62(50)68-41-67(56-31-12-13-32-57(56)68)47-23-16-24-48(40-47)71-60-36-35-54-53-29-18-28-52-51-25-10-11-30-55(51)69-58-33-14-15-34-59(58)70(63(54)66-60)65(69)61(52)53;/h4-33,35-39H,1-3H3;/q-2;.

What are the key properties of CID 177089977?

CID 177089977 has a molecular weight of 1104.98 g/mol, XLogP of 15.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177089977 is sourced from PubChem (CID 177089977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).