CID 158848486

C181H161B2IrN9P2Pt- — CID 158848486

About CID 158848486

CID 158848486 (PubChem CID 158848486) has the molecular formula C181H161B2IrN9P2Pt- and a molecular weight of 2933.21 g/mol.

Molecular Properties

• Compound Name: CID 158848486
• PubChem CID: 158848486
• Molecular Formula: C181H161B2IrN9P2Pt-
• Molecular Weight: 2933.21 g/mol
• Exact Mass: 2932.18
• IUPAC Name: —
• SMILES: CCC1=C(CC)C2[C-]=C1Cc1[cH-]c(c(CC)c1CC)CC1[C-]=C(Cc3[cH-]c(c(CC)c3CC)C2)C(CC)=C1CC.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[B]CP.[Ir].[Pt+4].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C66H48N4.C40H52.C36H24N2.C26H20N2.C11H8N.CH5BP.CH4BP.Ir.Pt/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-9-33-25-17-26(34(33)10-2)22-28-19-30(38(14-6)36(28)12-4)24-32-20-31(39(15-7)40(32)16-8)23-29-18-27(21-25)35(11-3)37(29)13-5;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1-3;;/h1-48H;17,20,27,30H,9-16,21-24H2,1-8H3;1-24H;3-16H,1-2H3;1-6,8-9H;3H2,1H3;1,3H2;;/q;-4;;;-1;;;;+4
• InChIKey: VTYSPWBFSMUEIX-UHFFFAOYSA-N
• XLogP: 48.58
• TPSA: 61.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2933.21
LogP ≤ 5	48.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 158848486?

The IUPAC name of CID 158848486 (CID 158848486) is not available.

What is the SMILES notation for CID 158848486?

The canonical SMILES for CID 158848486 is CCC1=C(CC)C2[C-]=C1Cc1[cH-]c(c(CC)c1CC)CC1[C-]=C(Cc3[cH-]c(c(CC)c3CC)C2)C(CC)=C1CC.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[B]CP.[Ir].[Pt+4].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 158848486?

The InChIKey is VTYSPWBFSMUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N4.C40H52.C36H24N2.C26H20N2.C11H8N.CH5BP.CH4BP.Ir.Pt/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-9-33-25-17-26(34(33)10-2)22-28-19-30(38(14-6)36(28)12-4)24-32-20-31(39(15-7)40(32)16-8)23-29-18-27(21-25)35(11-3)37(29)13-5;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1-3;;/h1-48H;17,20,27,30H,9-16,21-24H2,1-8H3;1-24H;3-16H,1-2H3;1-6,8-9H;3H2,1H3;1,3H2;;/q;-4;;;-1;;;;+4.

What are the key properties of CID 158848486?

CID 158848486 has a molecular weight of 2933.21 g/mol, XLogP of 48.58, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158848486 is sourced from PubChem (CID 158848486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).