CID 158917126

C158H173Ir2N15-4 — CID 158917126

About CID 158917126

CID 158917126 (PubChem CID 158917126) has the molecular formula C158H173Ir2N15-4 and a molecular weight of 2666.66 g/mol.

Molecular Properties

• Compound Name: CID 158917126
• PubChem CID: 158917126
• Molecular Formula: C158H173Ir2N15-4
• Molecular Weight: 2666.66 g/mol
• Exact Mass: 2666.33
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.CC(C)(C)c1nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)nc(C(C)(C)C)n1.CC12CCC(C)(CC1)c1cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cn3)[c-]cc12.[Ir].[Ir]
• InChI: InChI=1S/2C43H49N4.C41H34N3.C31H41N4.2Ir/c2*1-39(2,3)31-19-13-27(14-20-31)36-45-37(28-15-21-32(22-16-28)40(4,5)6)47-38(46-36)30-18-24-35(44-26-30)29-17-23-33-34(25-29)42(9,10)43(11,12)41(33,7)8;1-40-20-22-41(2,23-21-40)35-25-32(16-18-34(35)40)36-19-17-33(27-42-36)39-43-37(29-12-7-4-8-13-29)26-38(44-39)31-15-9-14-30(24-31)28-10-5-3-6-11-28;1-27(2,3)25-33-24(34-26(35-25)28(4,5)6)20-14-16-23(32-18-20)19-13-15-21-22(17-19)30(9,10)31(11,12)29(21,7)8;;/h2*13-16,18-26H,1-12H3;3-15,17-19,24-27H,20-23H2,1-2H3;14-18H,1-12H3;;/q4*-1
• InChIKey: CCJNVKRCXOLXOY-UHFFFAOYSA-N
• XLogP: 39.55
• TPSA: 193.35 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.66
LogP ≤ 5	39.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158917126?

The IUPAC name of CID 158917126 (CID 158917126) is not available.

What is the SMILES notation for CID 158917126?

The canonical SMILES for CID 158917126 is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.CC(C)(C)c1nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)nc(C(C)(C)C)n1.CC12CCC(C)(CC1)c1cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccccc6)c5)n4)cn3)[c-]cc12.[Ir].[Ir].

What is the InChIKey of CID 158917126?

The InChIKey is CCJNVKRCXOLXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H49N4.C41H34N3.C31H41N4.2Ir/c2*1-39(2,3)31-19-13-27(14-20-31)36-45-37(28-15-21-32(22-16-28)40(4,5)6)47-38(46-36)30-18-24-35(44-26-30)29-17-23-33-34(25-29)42(9,10)43(11,12)41(33,7)8;1-40-20-22-41(2,23-21-40)35-25-32(16-18-34(35)40)36-19-17-33(27-42-36)39-43-37(29-12-7-4-8-13-29)26-38(44-39)31-15-9-14-30(24-31)28-10-5-3-6-11-28;1-27(2,3)25-33-24(34-26(35-25)28(4,5)6)20-14-16-23(32-18-20)19-13-15-21-22(17-19)30(9,10)31(11,12)29(21,7)8;;/h2*13-16,18-26H,1-12H3;3-15,17-19,24-27H,20-23H2,1-2H3;14-18H,1-12H3;;/q4*-1;;.

What are the key properties of CID 158917126?

CID 158917126 has a molecular weight of 2666.66 g/mol, XLogP of 39.55, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158917126 is sourced from PubChem (CID 158917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).