CID 177102591

C72H58N4OPt-2 — CID 177102591

About CID 177102591

CID 177102591 (PubChem CID 177102591) has the molecular formula C72H58N4OPt-2 and a molecular weight of 1190.36 g/mol.

Molecular Properties

• Compound Name: CID 177102591
• PubChem CID: 177102591
• Molecular Formula: C72H58N4OPt-2
• Molecular Weight: 1190.36 g/mol
• Exact Mass: 1189.43
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(ccc(-c8ccc9c(c8)C(C)(C)CCC9(C)C)c75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C72H58N4O.Pt/c1-70(2,3)48-37-40-73-66(42-48)76-64-30-16-15-27-58(64)59-33-32-51(44-65(59)76)77-50-22-17-21-49(43-50)74-45-75-67-52(46-19-9-8-10-20-46)28-18-29-60(67)56-25-13-11-23-54(56)55-24-12-14-26-57(55)61-35-34-53(68(74)69(61)75)47-31-36-62-63(41-47)72(6,7)39-38-71(62,4)5;/h8-37,40-42H,38-39H2,1-7H3;/q-2
• InChIKey: DVZWHRMWTLNIKY-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.36
LogP ≤ 5	17.88
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 177102591?

The IUPAC name of CID 177102591 (CID 177102591) is not available.

What is the SMILES notation for CID 177102591?

The canonical SMILES for CID 177102591 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(ccc(-c8ccc9c(c8)C(C)(C)CCC9(C)C)c75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of CID 177102591?

The InChIKey is DVZWHRMWTLNIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N4O.Pt/c1-70(2,3)48-37-40-73-66(42-48)76-64-30-16-15-27-58(64)59-33-32-51(44-65(59)76)77-50-22-17-21-49(43-50)74-45-75-67-52(46-19-9-8-10-20-46)28-18-29-60(67)56-25-13-11-23-54(56)55-24-12-14-26-57(55)61-35-34-53(68(74)69(61)75)47-31-36-62-63(41-47)72(6,7)39-38-71(62,4)5;/h8-37,40-42H,38-39H2,1-7H3;/q-2;.

What are the key properties of CID 177102591?

CID 177102591 has a molecular weight of 1190.36 g/mol, XLogP of 17.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177102591 is sourced from PubChem (CID 177102591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).