CID 157107213

C156H105F3Ir3N7- — CID 157107213

About CID 157107213

CID 157107213 (PubChem CID 157107213) has the molecular formula C156H105F3Ir3N7- and a molecular weight of 2711.25 g/mol.

Molecular Properties

• Compound Name: CID 157107213
• PubChem CID: 157107213
• Molecular Formula: C156H105F3Ir3N7-
• Molecular Weight: 2711.25 g/mol
• Exact Mass: 2711.73
• IUPAC Name: —
• SMILES: CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1ccc(N2[CH-]N(c3[c-]cc(C(F)(F)F)cc3)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1cc2ccccc2cc1N1[CH-]N(c2ccc3ccccc3c2)c2ccccc21
• InChI: InChI=1S/3C36H24N.C27H18N2.C21H15F3N2.3Ir/c1-36(2)31-21-23(33-20-16-22-9-3-8-14-32(22)37-33)15-17-27(31)30-19-18-29-26-12-5-4-10-24(26)25-11-6-7-13-28(25)34(29)35(30)36;2*1-36(2)33-16-15-23(35-18-22-9-3-4-10-24(22)21-37-35)17-31(33)32-19-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)20-34(32)36;1-3-9-22-17-24(15-13-20(22)7-1)28-19-29(27-12-6-5-11-26(27)28)25-16-14-21-8-2-4-10-23(21)18-25;1-15-6-10-17(11-7-15)25-14-26(20-5-3-2-4-19(20)25)18-12-8-16(9-13-18)21(22,23)24;;;/h3*3-14,16-21H,1-2H3;1-15,17-19H;2-12,14H,1H3;;;/q3*-1;2*-2;;2*+3
• InChIKey: YCUSHZQKNQHOSC-UHFFFAOYSA-N
• XLogP: 41.82
• TPSA: 51.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2711.25
LogP ≤ 5	41.82
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157107213?

The IUPAC name of CID 157107213 (CID 157107213) is not available.

What is the SMILES notation for CID 157107213?

The canonical SMILES for CID 157107213 is CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3cc4ccccc4cn3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1ccc(N2[CH-]N(c3[c-]cc(C(F)(F)F)cc3)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1cc2ccccc2cc1N1[CH-]N(c2ccc3ccccc3c2)c2ccccc21.

What is the InChIKey of CID 157107213?

The InChIKey is YCUSHZQKNQHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C27H18N2.C21H15F3N2.3Ir/c1-36(2)31-21-23(33-20-16-22-9-3-8-14-32(22)37-33)15-17-27(31)30-19-18-29-26-12-5-4-10-24(26)25-11-6-7-13-28(25)34(29)35(30)36;2*1-36(2)33-16-15-23(35-18-22-9-3-4-10-24(22)21-37-35)17-31(33)32-19-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)20-34(32)36;1-3-9-22-17-24(15-13-20(22)7-1)28-19-29(27-12-6-5-11-26(27)28)25-16-14-21-8-2-4-10-23(21)18-25;1-15-6-10-17(11-7-15)25-14-26(20-5-3-2-4-19(20)25)18-12-8-16(9-13-18)21(22,23)24;;;/h3*3-14,16-21H,1-2H3;1-15,17-19H;2-12,14H,1H3;;;/q3*-1;2*-2;;2*+3.

What are the key properties of CID 157107213?

CID 157107213 has a molecular weight of 2711.25 g/mol, XLogP of 41.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157107213 is sourced from PubChem (CID 157107213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).