CID 160895499

C155H100B3IIrN24P3- — CID 160895499

About CID 160895499

CID 160895499 (PubChem CID 160895499) has the molecular formula C155H100B3IIrN24P3- and a molecular weight of 2745.16 g/mol.

Molecular Properties

• Compound Name: CID 160895499
• PubChem CID: 160895499
• Molecular Formula: C155H100B3IIrN24P3-
• Molecular Weight: 2745.16 g/mol
• Exact Mass: 2744.68
• IUPAC Name: —
• SMILES: [3H]P([B])I.[B]CP.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C45H30N6.C44H32N2.C36H24N2.C18N12.C11H8N.CH4BP.BHIP.BHNP.Ir/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;1-3-2;1-2-3;/h1-30H;1-32H;1-24H;;1-6,8-9H;1,3H2;2*3H;/q;;;;-1;;;;/i;;;;;;3T
• InChIKey: KZWHQPDPSRPQLG-CNCXTSPYSA-N
• XLogP: 39.66
• TPSA: 256.84 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.16
LogP ≤ 5	39.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 160895499?

The IUPAC name of CID 160895499 (CID 160895499) is not available.

What is the SMILES notation for CID 160895499?

The canonical SMILES for CID 160895499 is [3H]P([B])I.[B]CP.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc([N+]#[C-])c([N+]#[C-])nc21.[H]/P=N/[B].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 160895499?

The InChIKey is KZWHQPDPSRPQLG-CNCXTSPYSA-N. The full InChI is InChI=1S/C45H30N6.C44H32N2.C36H24N2.C18N12.C11H8N.CH4BP.BHIP.BHNP.Ir/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-22-16-9(6-21)27-12-10-11(26-8(5-20)7(4-19)25-10)14-15(13(12)28-16)30-18(24-3)17(23-2)29-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;1-3-2;1-2-3;/h1-30H;1-32H;1-24H;;1-6,8-9H;1,3H2;2*3H;/q;;;;-1;;;;/i;;;;;;3T;;.

What are the key properties of CID 160895499?

CID 160895499 has a molecular weight of 2745.16 g/mol, XLogP of 39.66, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160895499 is sourced from PubChem (CID 160895499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).