[9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C59H57N3OSi+2 — CID 167356222

About [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167356222) has the molecular formula C59H57N3OSi+2 and a molecular weight of 853.22 g/mol. Its IUPAC name is [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167356222
• Molecular Formula: C59H57N3OSi+2
• Molecular Weight: 853.22 g/mol
• Exact Mass: 852.43
• IUPAC Name: [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: [2H]C(C)(c1cc2[n+](cc1[Si](C)(C)C)C1(c3ccc(C(C)(C)C)cc3-2)c2cc(C)c3c(oc4cc(C)ccc43)c2-c2n(-c3cccc4ccccc34)c3cc4ccccc4cc3[n+]21)C(C)C
• InChI: InChI=1S/C59H57N3OSi/c1-34(2)37(5)44-32-49-45-31-41(58(6,7)8)24-26-46(45)59(60(49)33-53(44)64(9,10)11)47-28-36(4)54-43-25-23-35(3)27-52(43)63-56(54)55(47)57-61(48-22-16-20-38-17-14-15-21-42(38)48)50-29-39-18-12-13-19-40(39)30-51(50)62(57)59/h12-34,37H,1-11H3/q+2/i37D
• InChIKey: VHBXOSHCGCUJFY-QUBACOGTSA-N
• XLogP: 13.89
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.22
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167356222) is [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is [2H]C(C)(c1cc2[n+](cc1[Si](C)(C)C)C1(c3ccc(C(C)(C)C)cc3-2)c2cc(C)c3c(oc4cc(C)ccc43)c2-c2n(-c3cccc4ccccc34)c3cc4ccccc4cc3[n+]21)C(C)C.

What is the InChIKey of [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is VHBXOSHCGCUJFY-QUBACOGTSA-N. The full InChI is InChI=1S/C59H57N3OSi/c1-34(2)37(5)44-32-49-45-31-41(58(6,7)8)24-26-46(45)59(60(49)33-53(44)64(9,10)11)47-28-36(4)54-43-25-23-35(3)27-52(43)63-56(54)55(47)57-61(48-22-16-20-38-17-14-15-21-42(38)48)50-29-39-18-12-13-19-40(39)30-51(50)62(57)59/h12-34,37H,1-11H3/q+2/i37D.

What are the key properties of [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 853.22 g/mol, XLogP of 13.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [9'-tert-butyl-2'-(2-deuterio-3-methylbutan-2-yl)-7,12-dimethyl-27-naphthalen-1-ylspiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167356222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).