CID 158199766

C131H102BBiCuFIrN14O2P-3 — CID 158199766

About CID 158199766

CID 158199766 (PubChem CID 158199766) has the molecular formula C131H102BBiCuFIrN14O2P-3 and a molecular weight of 2429.88 g/mol.

Molecular Properties

• Compound Name: CID 158199766
• PubChem CID: 158199766
• Molecular Formula: C131H102BBiCuFIrN14O2P-3
• Molecular Weight: 2429.88 g/mol
• Exact Mass: 2428.69
• 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].[Cu].[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C51H38N2.C32H16N8.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;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;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;1-16H;1-16H;3-9,11-12H,1-2H3;4-7H,3H2,1-2H3;4H,1H2;;;;;/q;-2;;-1
• InChIKey: WVUNQSWGIQCRHU-UHFFFAOYSA-N
• XLogP: 30.26
• TPSA: 205.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2429.88
LogP ≤ 5	30.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of CID 158199766?

The IUPAC name of CID 158199766 (CID 158199766) is not available.

What is the SMILES notation for CID 158199766?

The canonical SMILES for CID 158199766 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].[Cu].[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of CID 158199766?

The InChIKey is WVUNQSWGIQCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2.C32H16N8.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;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;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;1-16H;1-16H;3-9,11-12H,1-2H3;4-7H,3H2,1-2H3;4H,1H2;;;;;/q;-2;;-1;;;;;;;.

What are the key properties of CID 158199766?

CID 158199766 has a molecular weight of 2429.88 g/mol, XLogP of 30.26, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158199766 is sourced from PubChem (CID 158199766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).