CID 157216130

C142H92N12O9Pt3-6 — CID 157216130

About CID 157216130

CID 157216130 (PubChem CID 157216130) has the molecular formula C142H92N12O9Pt3-6 and a molecular weight of 2695.61 g/mol.

Molecular Properties

• Compound Name: CID 157216130
• PubChem CID: 157216130
• Molecular Formula: C142H92N12O9Pt3-6
• Molecular Weight: 2695.61 g/mol
• Exact Mass: 2693.61
• IUPAC Name: —
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c3oc4c(ccc5c6ccccc6oc54)c3c2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c3oc4c(ccc5oc6ccccc6c54)c3c2)c2ccccc21.[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)cc3)cc3c2oc2c3ccc3oc4ccccc4c32)cccc1-n1cccn1
• InChI: InChI=1S/C48H28N4O3.2C47H32N4O3.3Pt/c1-3-12-32(13-4-1)37-19-10-20-38(33-14-5-2-6-15-33)46(37)51-27-26-50(31-51)35-29-41-39-22-23-43-45(40-18-7-8-21-42(40)54-43)48(39)55-47(41)44(30-35)53-36-17-9-16-34(28-36)52-25-11-24-49-52;1-47(2,3)28-21-22-48-43(23-28)51-36-13-7-5-11-31(36)32-18-17-30(26-39(32)51)52-42-25-29(50-27-49(4)37-14-8-9-15-38(37)50)24-35-33-19-20-41-44(46(33)54-45(35)42)34-12-6-10-16-40(34)53-41;1-47(2,3)28-21-22-48-43(23-28)51-37-13-7-5-11-31(37)32-18-17-30(26-40(32)51)52-42-25-29(50-27-49(4)38-14-8-9-15-39(38)50)24-36-35-20-19-34-33-12-6-10-16-41(33)53-45(34)46(35)54-44(36)42;;;/h1-27,29H;2*5-24H,1-4H3;;;/q3*-2
• InChIKey: XGFSPNBMRUTCTK-UHFFFAOYSA-N
• XLogP: 33.73
• TPSA: 186.42 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.61
LogP ≤ 5	33.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 157216130?

The IUPAC name of CID 157216130 (CID 157216130) is not available.

What is the SMILES notation for CID 157216130?

The canonical SMILES for CID 157216130 is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c3oc4c(ccc5c6ccccc6oc54)c3c2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)c3oc4c(ccc5oc6ccccc6c54)c3c2)c2ccccc21.[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)cc3)cc3c2oc2c3ccc3oc4ccccc4c32)cccc1-n1cccn1.

What is the InChIKey of CID 157216130?

The InChIKey is XGFSPNBMRUTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O3.2C47H32N4O3.3Pt/c1-3-12-32(13-4-1)37-19-10-20-38(33-14-5-2-6-15-33)46(37)51-27-26-50(31-51)35-29-41-39-22-23-43-45(40-18-7-8-21-42(40)54-43)48(39)55-47(41)44(30-35)53-36-17-9-16-34(28-36)52-25-11-24-49-52;1-47(2,3)28-21-22-48-43(23-28)51-36-13-7-5-11-31(36)32-18-17-30(26-39(32)51)52-42-25-29(50-27-49(4)37-14-8-9-15-38(37)50)24-35-33-19-20-41-44(46(33)54-45(35)42)34-12-6-10-16-40(34)53-41;1-47(2,3)28-21-22-48-43(23-28)51-37-13-7-5-11-31(37)32-18-17-30(26-40(32)51)52-42-25-29(50-27-49(4)38-14-8-9-15-39(38)50)24-36-35-20-19-34-33-12-6-10-16-41(33)53-45(34)46(35)54-44(36)42;;;/h1-27,29H;2*5-24H,1-4H3;;;/q3*-2;;;.

What are the key properties of CID 157216130?

CID 157216130 has a molecular weight of 2695.61 g/mol, XLogP of 33.73, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157216130 is sourced from PubChem (CID 157216130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).