CID 157087846

C177H159F2Ge3Ir3N9S3-6 — CID 157087846

About CID 157087846

CID 157087846 (PubChem CID 157087846) has the molecular formula C177H159F2Ge3Ir3N9S3-6 and a molecular weight of 3352.03 g/mol.

Molecular Properties

• Compound Name: CID 157087846
• PubChem CID: 157087846
• Molecular Formula: C177H159F2Ge3Ir3N9S3-6
• Molecular Weight: 3352.03 g/mol
• Exact Mass: 3355.91
• IUPAC Name: —
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4cc5ccc6ccccc6c5cc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Ge](C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1[Ge](C)(C)C.[Ir].[Ir].[Ir].[c-]1cc2sc3cc4c(ccc5ccccc54)cc3c2cc1-c1nc2ccccc2n1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C45H35N2S.C43H39N2S.C39H23N2S.C20H27FGeN.C15H17FGeN.C15H18GeN.3Ir/c1-27(2)37-25-32(29-12-6-5-7-13-29)26-38(28(3)4)43(37)47-41-17-11-10-16-40(41)46-45(47)31-19-23-42-39(24-31)36-22-21-34-33-15-9-8-14-30(33)18-20-35(34)44(36)48-42;1-25(2)32-22-30(43(5,6)7)23-33(26(3)4)41(32)45-38-15-11-10-14-37(38)44-42(45)29-18-19-39-35(20-29)36-24-34-28(21-40(36)46-39)17-16-27-12-8-9-13-31(27)34;1-2-10-25(11-3-1)30-14-6-8-16-35(30)41-36-17-9-7-15-34(36)40-39(41)28-20-21-37-32(23-28)33-22-27-19-18-26-12-4-5-13-29(26)31(27)24-38(33)42-37;1-14-8-9-16(17(21)10-14)19-11-15(12-20(2,3)4)18(13-23-19)22(5,6)7;1-11-9-15(12-5-7-13(16)8-6-12)18-10-14(11)17(2,3)4;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h5-18,20-28H,1-4H3;8-17,19-26H,1-7H3;1-19,21-24H;8,10-11,13H,12H2,1-7H3;5,7-10H,1-4H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i;;;1D3,12D2;2*1D3
• InChIKey: SWICRQHWVPCGML-HHYRZXEESA-N
• XLogP: 48.69
• TPSA: 92.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3352.03
LogP ≤ 5	48.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 157087846?

The IUPAC name of CID 157087846 (CID 157087846) is not available.

What is the SMILES notation for CID 157087846?

The canonical SMILES for CID 157087846 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4cc5ccc6ccccc6c5cc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Ge](C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1[Ge](C)(C)C.[Ir].[Ir].[Ir].[c-]1cc2sc3cc4c(ccc5ccccc54)cc3c2cc1-c1nc2ccccc2n1-c1ccccc1-c1ccccc1.

What is the InChIKey of CID 157087846?

The InChIKey is SWICRQHWVPCGML-HHYRZXEESA-N. The full InChI is InChI=1S/C45H35N2S.C43H39N2S.C39H23N2S.C20H27FGeN.C15H17FGeN.C15H18GeN.3Ir/c1-27(2)37-25-32(29-12-6-5-7-13-29)26-38(28(3)4)43(37)47-41-17-11-10-16-40(41)46-45(47)31-19-23-42-39(24-31)36-22-21-34-33-15-9-8-14-30(33)18-20-35(34)44(36)48-42;1-25(2)32-22-30(43(5,6)7)23-33(26(3)4)41(32)45-38-15-11-10-14-37(38)44-42(45)29-18-19-39-35(20-29)36-24-34-28(21-40(36)46-39)17-16-27-12-8-9-13-31(27)34;1-2-10-25(11-3-1)30-14-6-8-16-35(30)41-36-17-9-7-15-34(36)40-39(41)28-20-21-37-32(23-28)33-22-27-19-18-26-12-4-5-13-29(26)31(27)24-38(33)42-37;1-14-8-9-16(17(21)10-14)19-11-15(12-20(2,3)4)18(13-23-19)22(5,6)7;1-11-9-15(12-5-7-13(16)8-6-12)18-10-14(11)17(2,3)4;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h5-18,20-28H,1-4H3;8-17,19-26H,1-7H3;1-19,21-24H;8,10-11,13H,12H2,1-7H3;5,7-10H,1-4H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i;;;1D3,12D2;2*1D3;;;.

What are the key properties of CID 157087846?

CID 157087846 has a molecular weight of 3352.03 g/mol, XLogP of 48.69, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157087846 is sourced from PubChem (CID 157087846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).