[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

C48H40N2OSi+2 — CID 171748076

IUPAC[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
SMILES[2H]C([2H])(c1cc[n+]2c(c1)-c1c(ccc3c1oc1cc4c5ccccc5c5ccccc5c4cc13)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C
InChIInChI=1S/C48H40N2OSi/c1-29(2)24-30-22-23-49-44(25-30)46-42(48(49)41-17-11-10-16-37(41)43-21-18-31(28-50(43)48)52(3,4)5)20-19-36-40-26-38-34-14-8-6-12-32(34)33-13-7-9-15-35(33)39(38)27-45(40)51-47(36)46/h6-23,25-29H,24H2,1-5H3/q+2/i24D2
InChIKeyIPWRFSIOEUIYSU-XRAPWQDJSA-N
MW690.96 g/mol
LogP10.62
Rot. Bonds3

About [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

[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 (PubChem CID 171748076) has the molecular formula C48H40N2OSi+2 and a molecular weight of 690.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171748076
Molecular FormulaC48H40N2OSi+2
Molecular Weight690.96 g/mol
Exact Mass690.30
IUPAC Name[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
SMILES[2H]C([2H])(c1cc[n+]2c(c1)-c1c(ccc3c1oc1cc4c5ccccc5c5ccccc5c4cc13)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C
InChIInChI=1S/C48H40N2OSi/c1-29(2)24-30-22-23-49-44(25-30)46-42(48(49)41-17-11-10-16-37(41)43-21-18-31(28-50(43)48)52(3,4)5)20-19-36-40-26-38-34-14-8-6-12-32(34)33-13-7-9-15-35(33)39(38)27-45(40)51-47(36)46/h6-23,25-29H,24H2,1-5H3/q+2/i24D2
InChIKeyIPWRFSIOEUIYSU-XRAPWQDJSA-N
XLogP10.62
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 510.62
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'}

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Related Compounds

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
[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
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
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
[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
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
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
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
spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium];spiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium];trimethyl-(2'-methylspiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl(spiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane;trimethyl(spiro[isoindolo[2,1-a]quinolin-12-ium-11,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 160504363
4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium
CID 159848411
trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[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),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
CID 167355823
[27-(4-tert-butylphenyl)-2'-(2-methylpropyl)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 167355986

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C([2H])(c1cc[n+]2c(c1)-c1c(ccc3c1oc1cc4c5ccccc5c5ccccc5c4cc13)C21c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C.
What is the InChIKey of [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?
The InChIKey is IPWRFSIOEUIYSU-XRAPWQDJSA-N. The full InChI is InChI=1S/C48H40N2OSi/c1-29(2)24-30-22-23-49-44(25-30)46-42(48(49)41-17-11-10-16-37(41)43-21-18-31(28-50(43)48)52(3,4)5)20-19-36-40-26-38-34-14-8-6-12-32(34)33-13-7-9-15-35(33)39(38)27-45(40)51-47(36)46/h6-23,25-29H,24H2,1-5H3/q+2/i24D2.
What are the key properties of [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?
[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 has a molecular weight of 690.96 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171748076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).