CID 177089914

C75H58BN5OPt-2 — CID 177089914

About CID 177089914

CID 177089914 (PubChem CID 177089914) has the molecular formula C75H58BN5OPt-2 and a molecular weight of 1258.26 g/mol.

Molecular Properties

• Compound Name: CID 177089914
• PubChem CID: 177089914
• Molecular Formula: C75H58BN5OPt-2
• Molecular Weight: 1258.26 g/mol
• Exact Mass: 1257.48
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1[c-]c(Oc3nc4c(c(C([2H])([2H])[2H])c3-c3ccccc3)-c3cccc5c3B3N(c6ccc[c-]c6N34)c3ccccc3-5)ccc1)c(=[Pt])n2-c1c(-c2ccc(-c3ccccc3)cc2)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C75H58BN5O.Pt/c1-48-68(52-25-12-9-13-26-52)73(77-72-69(48)62-33-22-32-61-60-29-14-15-34-63(60)80-66-37-18-19-38-67(66)81(72)76(80)70(61)62)82-57-28-20-27-56(46-57)78-47-79(65-36-17-16-35-64(65)78)71-58(51-41-39-50(40-42-51)49-23-10-8-11-24-49)30-21-31-59(71)53-43-54(74(2,3)4)45-55(44-53)75(5,6)7;/h8-37,39-45H,1-7H3;/q-2;/i1D3,16D,17D,35D,36D
• InChIKey: PFBJVKXCNZAUPC-ZICQMJJWSA-N
• XLogP: 18.51
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.26
LogP ≤ 5	18.51
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 177089914?

The IUPAC name of CID 177089914 (CID 177089914) is not available.

What is the SMILES notation for CID 177089914?

The canonical SMILES for CID 177089914 is [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1[c-]c(Oc3nc4c(c(C([2H])([2H])[2H])c3-c3ccccc3)-c3cccc5c3B3N(c6ccc[c-]c6N34)c3ccccc3-5)ccc1)c(=[Pt])n2-c1c(-c2ccc(-c3ccccc3)cc2)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of CID 177089914?

The InChIKey is PFBJVKXCNZAUPC-ZICQMJJWSA-N. The full InChI is InChI=1S/C75H58BN5O.Pt/c1-48-68(52-25-12-9-13-26-52)73(77-72-69(48)62-33-22-32-61-60-29-14-15-34-63(60)80-66-37-18-19-38-67(66)81(72)76(80)70(61)62)82-57-28-20-27-56(46-57)78-47-79(65-36-17-16-35-64(65)78)71-58(51-41-39-50(40-42-51)49-23-10-8-11-24-49)30-21-31-59(71)53-43-54(74(2,3)4)45-55(44-53)75(5,6)7;/h8-37,39-45H,1-7H3;/q-2;/i1D3,16D,17D,35D,36D;.

What are the key properties of CID 177089914?

CID 177089914 has a molecular weight of 1258.26 g/mol, XLogP of 18.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177089914 is sourced from PubChem (CID 177089914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).