CID 159190211

C166H123B2IrN7S- — CID 159190211

About CID 159190211

CID 159190211 (PubChem CID 159190211) has the molecular formula C166H123B2IrN7S- and a molecular weight of 2464.78 g/mol.

Molecular Properties

• Compound Name: CID 159190211
• PubChem CID: 159190211
• Molecular Formula: C166H123B2IrN7S-
• Molecular Weight: 2464.78 g/mol
• Exact Mass: 2463.95
• IUPAC Name: —
• SMILES: Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.[2H][B].[3H]S.[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-n2c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)nc3ccccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C44H41N.C40H25N3.C37H24N2.C34H22.C11H8N.BH.B.Ir.H2S/c1-26-17-19-39(28(3)21-26)45(40-20-18-27(2)22-29(40)4)41-25-38-42(32-15-10-9-14-31(32)41)34-24-36-33(23-37(34)44(38,7)8)30-13-11-12-16-35(30)43(36,5)6;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-2-11-30(12-3-1)39-36-16-7-6-15-35(36)38-37(39)26-19-17-25(18-20-26)31-13-8-14-32-33(31)22-21-29-23-27-9-4-5-10-28(27)24-34(29)32;1-2-12-25-22-26(21-20-23(25)10-1)33-29-15-5-7-17-31(29)34(32-18-8-6-16-30(32)33)28-19-9-13-24-11-3-4-14-27(24)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h9-25H,1-8H3;1-25H;1-24H;1-22H;1-6,8-9H;1H;;;1H2/q;;;;-1;;;;/i;;;;;1D;;;/hT
• InChIKey: GHBJKHAXSGPMPE-DCLVBDBMSA-N
• XLogP: 42.45
• TPSA: 72.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2464.78
LogP ≤ 5	42.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159190211?

The IUPAC name of CID 159190211 (CID 159190211) is not available.

What is the SMILES notation for CID 159190211?

The canonical SMILES for CID 159190211 is Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.[2H][B].[3H]S.[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-n2c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)nc3ccccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2c1.

What is the InChIKey of CID 159190211?

The InChIKey is GHBJKHAXSGPMPE-DCLVBDBMSA-N. The full InChI is InChI=1S/C44H41N.C40H25N3.C37H24N2.C34H22.C11H8N.BH.B.Ir.H2S/c1-26-17-19-39(28(3)21-26)45(40-20-18-27(2)22-29(40)4)41-25-38-42(32-15-10-9-14-31(32)41)34-24-36-33(23-37(34)44(38,7)8)30-13-11-12-16-35(30)43(36,5)6;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-2-11-30(12-3-1)39-36-16-7-6-15-35(36)38-37(39)26-19-17-25(18-20-26)31-13-8-14-32-33(31)22-21-29-23-27-9-4-5-10-28(27)24-34(29)32;1-2-12-25-22-26(21-20-23(25)10-1)33-29-15-5-7-17-31(29)34(32-18-8-6-16-30(32)33)28-19-9-13-24-11-3-4-14-27(24)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h9-25H,1-8H3;1-25H;1-24H;1-22H;1-6,8-9H;1H;;;1H2/q;;;;-1;;;;/i;;;;;1D;;;/hT.

What are the key properties of CID 159190211?

CID 159190211 has a molecular weight of 2464.78 g/mol, XLogP of 42.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159190211 is sourced from PubChem (CID 159190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).