CID 157141096

C163H120AlIr2N10OS2-2 — CID 157141096

About CID 157141096

CID 157141096 (PubChem CID 157141096) has the molecular formula C163H120AlIr2N10OS2-2 and a molecular weight of 2710.37 g/mol.

Molecular Properties

• Compound Name: CID 157141096
• PubChem CID: 157141096
• Molecular Formula: C163H120AlIr2N10OS2-2
• Molecular Weight: 2710.37 g/mol
• Exact Mass: 2709.82
• IUPAC Name: —
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].c1cc(-c2cccc(-n3c4ccccc4c4cccnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
• InChI: InChI=1S/C44H32N2.C36H22N2S.C35H22N2S.C27H27N2.C12H10N.C9H7NO.Al.2Ir.H/c1-3-17-37(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;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;1-3-18-32-28(13-1)31-17-8-20-36-35(31)37(32)26-12-6-10-24(22-26)23-9-5-11-25(21-23)27-15-7-16-30-29-14-2-4-19-33(29)38-34(27)30;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-32H;1-22H;1-22H;5-13,15-20H,1-4H3;2-7,9H,1H3;1-6,11H;;;;/q;;;2*-1;;+1;;;/p-1
• InChIKey: ONMCSYOAEUKSJX-UHFFFAOYSA-M
• XLogP: 44.26
• TPSA: 86.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2710.37
LogP ≤ 5	44.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157141096?

The IUPAC name of CID 157141096 (CID 157141096) is not available.

What is the SMILES notation for CID 157141096?

The canonical SMILES for CID 157141096 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccnc1-c1[c-]cccc1.[AlH]Oc1cccc2cccnc12.[Ir].[Ir].c1cc(-c2cccc(-n3c4ccccc4c4cccnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.

What is the InChIKey of CID 157141096?

The InChIKey is ONMCSYOAEUKSJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32N2.C36H22N2S.C35H22N2S.C27H27N2.C12H10N.C9H7NO.Al.2Ir.H/c1-3-17-37(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;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;1-3-18-32-28(13-1)31-17-8-20-36-35(31)37(32)26-12-6-10-24(22-26)23-9-5-11-25(21-23)27-15-7-16-30-29-14-2-4-19-33(29)38-34(27)30;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-32H;1-22H;1-22H;5-13,15-20H,1-4H3;2-7,9H,1H3;1-6,11H;;;;/q;;;2*-1;;+1;;;/p-1.

What are the key properties of CID 157141096?

CID 157141096 has a molecular weight of 2710.37 g/mol, XLogP of 44.26, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157141096 is sourced from PubChem (CID 157141096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).