[22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane

C54H52GeN4S+2 — CID 156670938

About [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane

[22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane (PubChem CID 156670938) has the molecular formula C54H52GeN4S+2 and a molecular weight of 865.74 g/mol. Its IUPAC name is [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane.

Molecular Properties

• Compound Name: [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane
• PubChem CID: 156670938
• Molecular Formula: C54H52GeN4S+2
• Molecular Weight: 865.74 g/mol
• Exact Mass: 866.34
• IUPAC Name: [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)C1(c3ccc4c(sc5nc(C)ccc54)c3-c3n(-c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccccc4[n+]31)[n+]1cc([Ge](C)(C)C)c(C([2H])(C)C)cc1-2
• InChI: InChI=1S/C54H52GeN4S/c1-32(2)40-30-48-39-23-20-33(3)28-43(39)54(57(48)31-44(40)55(8,9)10)42-26-25-37-38-24-21-34(4)56-51(38)60-50(37)49(42)52-58(46-18-14-15-19-47(46)59(52)54)45-27-22-36(53(5,6)7)29-41(45)35-16-12-11-13-17-35/h11-32H,1-10H3/q+2/i3D3,32D
• InChIKey: JEEIGTPQHUVBNC-OHAPBMNCSA-N
• XLogP: 12.48
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.74
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane?

The IUPAC name of [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane (CID 156670938) is [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane.

What is the SMILES notation for [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane?

The canonical SMILES for [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane is [2H]C([2H])([2H])c1ccc2c(c1)C1(c3ccc4c(sc5nc(C)ccc54)c3-c3n(-c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccccc4[n+]31)[n+]1cc([Ge](C)(C)C)c(C([2H])(C)C)cc1-2.

What is the InChIKey of [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane?

The InChIKey is JEEIGTPQHUVBNC-OHAPBMNCSA-N. The full InChI is InChI=1S/C54H52GeN4S/c1-32(2)40-30-48-39-23-20-33(3)28-43(39)54(57(48)31-44(40)55(8,9)10)42-26-25-37-38-24-21-34(4)56-51(38)60-50(37)49(42)52-58(46-18-14-15-19-47(46)59(52)54)45-27-22-36(53(5,6)7)29-41(45)35-16-12-11-13-17-35/h11-32H,1-10H3/q+2/i3D3,32D.

What are the key properties of [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane?

[22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane has a molecular weight of 865.74 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [22-(4-tert-butyl-2-phenylphenyl)-2'-(2-deuteriopropan-2-yl)-6-methyl-8'-(trideuteriomethyl)spiro[3-thia-5,22-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylgermane is sourced from PubChem (CID 156670938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).