CID 157305760

C133H106BBiCuFIrN14O2P- — CID 157305760

About CID 157305760

CID 157305760 (PubChem CID 157305760) has the molecular formula C133H106BBiCuFIrN14O2P- and a molecular weight of 2457.93 g/mol.

Molecular Properties

• Compound Name: CID 157305760
• PubChem CID: 157305760
• Molecular Formula: C133H106BBiCuFIrN14O2P-
• Molecular Weight: 2457.93 g/mol
• Exact Mass: 2456.72
• IUPAC Name: —
• SMILES: CC(O)CC(C)O.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.Cc1ccccc1-c1ncnc(-c2[c-]cccc2)c1C.[B]PCF.[BiH2].[CH2-][n+]1c2nc3[n-]c(nc4[n+]([CH2-])c(nc5[n-]c(nc1-c1ccccc1-2)c1ccccc51)-c1ccccc1-4)c1ccccc31.[Cu+2].[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
• InChI: InChI=1S/C51H38N2.C34H20N8.C24H16N2.C18H15N2.C5H12O2.CH3BFP.Bi.Cu.Ir.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-4(6)3-5(2)7;2-4-1-3;;;;;/h3-34H,1-2H3;3-18H,1-2H2;1-16H;3-9,11-12H,1-2H3;4-7H,3H2,1-2H3;4H,1H2;;;;;/q;-2;;-1;;;;+2
• InChIKey: XNZXBIBJRMLANA-UHFFFAOYSA-N
• XLogP: 29.32
• TPSA: 187.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.93
LogP ≤ 5	29.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157305760?

The IUPAC name of CID 157305760 (CID 157305760) is not available.

What is the SMILES notation for CID 157305760?

The canonical SMILES for CID 157305760 is CC(O)CC(C)O.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21.Cc1ccccc1-c1ncnc(-c2[c-]cccc2)c1C.[B]PCF.[BiH2].[CH2-][n+]1c2nc3[n-]c(nc4[n+]([CH2-])c(nc5[n-]c(nc1-c1ccccc1-2)c1ccccc51)-c1ccccc1-4)c1ccccc31.[Cu+2].[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.

What is the InChIKey of CID 157305760?

The InChIKey is XNZXBIBJRMLANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2.C34H20N8.C24H16N2.C18H15N2.C5H12O2.CH3BFP.Bi.Cu.Ir.2H/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39;1-41-31-23-15-7-8-16-24(23)32(41)38-28-20-12-4-6-14-22(20)30(36-28)40-34-26-18-10-9-17-25(26)33(42(34)2)39-29-21-13-5-3-11-19(21)27(35-29)37-31;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-4(6)3-5(2)7;2-4-1-3;;;;;/h3-34H,1-2H3;3-18H,1-2H2;1-16H;3-9,11-12H,1-2H3;4-7H,3H2,1-2H3;4H,1H2;;;;;/q;-2;;-1;;;;+2;;;.

What are the key properties of CID 157305760?

CID 157305760 has a molecular weight of 2457.93 g/mol, XLogP of 29.32, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157305760 is sourced from PubChem (CID 157305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).