CID 158725263

C158H111BrCl2F8N20O5PPt3-3 — CID 158725263

About CID 158725263

CID 158725263 (PubChem CID 158725263) has the molecular formula C158H111BrCl2F8N20O5PPt3-3 and a molecular weight of 3289.77 g/mol.

Molecular Properties

• Compound Name: CID 158725263
• PubChem CID: 158725263
• Molecular Formula: C158H111BrCl2F8N20O5PPt3-3
• Molecular Weight: 3289.77 g/mol
• Exact Mass: 3285.62
• IUPAC Name: —
• SMILES: Brc1cccc(-n2ccnc2)c1.C#C.C#CC.C1=Cc2cccc3c4ccc(Oc5cccc(-n6ccnc6)c5)cc4n(c23)-c2ncccc21.CN1C=CN(c2[c-]c(Oc3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C=C5)ccc2)[CH-]1.C[n+]1ccn(-c2cccc(Oc3ccc4c5cccc6c5n(c4c3)-c3ncccc3C=C6)c2)c1.Cl[Pt]Cl.F.F[P-](F)(F)(F)(F)F.Oc1ccc2c3cccc4c3n(c2c1)-c1ncccc1C=C4.[2H]CF.[Pt+2].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2CC4)ccc2c3cccc4c3n(c12)-c1ncccc1CC4
• InChI: InChI=1S/C38H24N4O.C29H21N4O.C29H19N4O.C28H18N4O.C19H12N2O.C9H7BrN2.C3H4.C2H2.CH3F.2ClH.F6P.FH.3Pt/c1-5-23-11-13-25-7-3-19-39-37(25)41-33-21-27(15-17-29(33)31(9-1)35(23)41)43-28-16-18-30-32-10-2-6-24-12-14-26-8-4-20-40-38(26)42(36(24)32)34(30)22-28;2*1-31-15-16-32(19-31)22-7-3-8-23(17-22)34-24-12-13-25-26-9-2-5-20-10-11-21-6-4-14-30-29(21)33(28(20)26)27(25)18-24;1-4-19-9-10-20-5-3-13-30-28(20)32-26-17-23(11-12-24(26)25(8-1)27(19)32)33-22-7-2-6-21(16-22)31-15-14-29-18-31;22-14-8-9-15-16-5-1-3-12-6-7-13-4-2-10-20-19(13)21(18(12)16)17(15)11-14;10-8-2-1-3-9(6-8)12-5-4-11-7-12;1-3-2;2*1-2;;;1-7(2,3,4,5)6;;;;/h1-10,15-20H,11-14H2;2-19H,1H3;2-16,19H,1H3;1-18H;1-11,22H;1-7H;1H,2H3;1-2H;1H3;2*1H;;1H;;;/q-2;+1;-3;;;;;;;;;-1;;;2*+2/p-2/i;;;;;;;;1D
• InChIKey: DCIMTBMRPYCNJA-GCBAUEBJSA-L
• XLogP: 40.75
• TPSA: 215.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3289.77
LogP ≤ 5	40.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158725263?

The IUPAC name of CID 158725263 (CID 158725263) is not available.

What is the SMILES notation for CID 158725263?

The canonical SMILES for CID 158725263 is Brc1cccc(-n2ccnc2)c1.C#C.C#CC.C1=Cc2cccc3c4ccc(Oc5cccc(-n6ccnc6)c5)cc4n(c23)-c2ncccc21.CN1C=CN(c2[c-]c(Oc3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C=C5)ccc2)[CH-]1.C[n+]1ccn(-c2cccc(Oc3ccc4c5cccc6c5n(c4c3)-c3ncccc3C=C6)c2)c1.Cl[Pt]Cl.F.F[P-](F)(F)(F)(F)F.Oc1ccc2c3cccc4c3n(c2c1)-c1ncccc1C=C4.[2H]CF.[Pt+2].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2CC4)ccc2c3cccc4c3n(c12)-c1ncccc1CC4.

What is the InChIKey of CID 158725263?

The InChIKey is DCIMTBMRPYCNJA-GCBAUEBJSA-L. The full InChI is InChI=1S/C38H24N4O.C29H21N4O.C29H19N4O.C28H18N4O.C19H12N2O.C9H7BrN2.C3H4.C2H2.CH3F.2ClH.F6P.FH.3Pt/c1-5-23-11-13-25-7-3-19-39-37(25)41-33-21-27(15-17-29(33)31(9-1)35(23)41)43-28-16-18-30-32-10-2-6-24-12-14-26-8-4-20-40-38(26)42(36(24)32)34(30)22-28;2*1-31-15-16-32(19-31)22-7-3-8-23(17-22)34-24-12-13-25-26-9-2-5-20-10-11-21-6-4-14-30-29(21)33(28(20)26)27(25)18-24;1-4-19-9-10-20-5-3-13-30-28(20)32-26-17-23(11-12-24(26)25(8-1)27(19)32)33-22-7-2-6-21(16-22)31-15-14-29-18-31;22-14-8-9-15-16-5-1-3-12-6-7-13-4-2-10-20-19(13)21(18(12)16)17(15)11-14;10-8-2-1-3-9(6-8)12-5-4-11-7-12;1-3-2;2*1-2;;;1-7(2,3,4,5)6;;;;/h1-10,15-20H,11-14H2;2-19H,1H3;2-16,19H,1H3;1-18H;1-11,22H;1-7H;1H,2H3;1-2H;1H3;2*1H;;1H;;;/q-2;+1;-3;;;;;;;;;-1;;;2*+2/p-2/i;;;;;;;;1D;;;;;;;.

What are the key properties of CID 158725263?

CID 158725263 has a molecular weight of 3289.77 g/mol, XLogP of 40.75, 12 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158725263 is sourced from PubChem (CID 158725263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).