[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C48H40N2OSi+2 — CID 171748060

IUPAC[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C)C)-c1c(ccc3c1oc1c3ccc3c4ccccc4c4ccccc4c31)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C48H40N2OSi/c1-28(2)39-25-43-45-41(48(49(43)26-29(39)3)40-18-12-11-17-38(40)42-24-19-30(27-50(42)48)52(4,5)6)23-22-37-36-21-20-35-33-15-8-7-13-31(33)32-14-9-10-16-34(32)44(35)46(36)51-47(37)45/h7-28H,1-6H3/q+2/i3D3,28D
InChIKeyGLLCSRLPNLAXCF-CFNKNTEASA-N
MW692.97 g/mol
LogP10.86
Rot. Bonds3

About [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 171748060) has the molecular formula C48H40N2OSi+2 and a molecular weight of 692.97 g/mol. Its IUPAC name is [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID171748060
Molecular FormulaC48H40N2OSi+2
Molecular Weight692.97 g/mol
Exact Mass692.32
IUPAC Name[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C)C)-c1c(ccc3c1oc1c3ccc3c4ccccc4c4ccccc4c31)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C48H40N2OSi/c1-28(2)39-25-43-45-41(48(49(43)26-29(39)3)40-18-12-11-17-38(40)42-24-19-30(27-50(42)48)52(4,5)6)23-22-37-36-21-20-35-33-15-8-7-13-31(33)32-14-9-10-16-34(32)44(35)46(36)51-47(37)45/h7-28H,1-6H3/q+2/i3D3,28D
InChIKeyGLLCSRLPNLAXCF-CFNKNTEASA-N
XLogP10.86
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

[27-(1,1-dideuterio-2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 171748076
trimethyl-[27-(2-methylpropyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.024,29]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 171748094
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 158092061
2',17-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3'-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 161324844
3',5,6,18,19-pentamethylspiro[23-oxa-20-thia-8-azoniahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),18-decaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168829390
20-propan-2-ylspiro[12,15-dioxa-23-azoniaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18(23),19,21,26-dodecaene-24,6'-pyrido[2,1-a]isoindol-5-ium]
CID 168799249
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 157329000
[27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355389
18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661778
spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),11,15,17,19,21,23-nonaene-14,6'-pyrido[2,1-a]isoindol-5-ium]
CID 158736506
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109
18-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 157069434

Frequently Asked Questions

What is the IUPAC name of [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 171748060) is [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is [2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C)C)-c1c(ccc3c1oc1c3ccc3c4ccccc4c4ccccc4c31)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.
What is the InChIKey of [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is GLLCSRLPNLAXCF-CFNKNTEASA-N. The full InChI is InChI=1S/C48H40N2OSi/c1-28(2)39-25-43-45-41(48(49(43)26-29(39)3)40-18-12-11-17-38(40)42-24-19-30(27-50(42)48)52(4,5)6)23-22-37-36-21-20-35-33-15-8-7-13-31(33)32-14-9-10-16-34(32)44(35)46(36)51-47(37)45/h7-28H,1-6H3/q+2/i3D3,28D.
What are the key properties of [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 692.97 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [27-(2-deuteriopropan-2-yl)-26-(trideuteriomethyl)spiro[32-oxa-24-azoniaoctacyclo[16.14.0.02,15.03,8.09,14.019,31.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,19(31),20,22(30),24(29),25,27-pentadecaene-23,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 171748060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).