trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane

C52H51N3SSi+2 — CID 174080209

IUPACtrimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane
SMILESC=C/C(=C(\C)[n+]1c2n(c3ccc4ccccc4c31)C(=C)CC1C(CCc3ccc4c(sc5ccccc54)c3-2)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C
InChIInChI=1S/C52H51N3SSi/c1-9-38(32(2)3)34(5)55-50-39-17-11-10-16-35(39)24-28-46(50)54-33(4)30-47-42(40-18-12-13-19-41(40)45-29-25-37(31-53(45)47)57(6,7)8)26-22-36-23-27-44-43-20-14-15-21-48(43)56-51(44)49(36)52(54)55/h9-21,23-25,27-29,31-32,42,47H,1,4,22,26,30H2,2-3,5-8H3/q+2/b38-34-
InChIKeyYXRCFOZJKWORPU-RXJYLVDRSA-N
MW778.15 g/mol
LogP12.84
Rot. Bonds4

About trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane

trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane (PubChem CID 174080209) has the molecular formula C52H51N3SSi+2 and a molecular weight of 778.15 g/mol. Its IUPAC name is trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane.

Molecular Properties

Compound Nametrimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane
PubChem CID174080209
Molecular FormulaC52H51N3SSi+2
Molecular Weight778.15 g/mol
Exact Mass777.36
IUPAC Nametrimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane
SMILESC=C/C(=C(\C)[n+]1c2n(c3ccc4ccccc4c31)C(=C)CC1C(CCc3ccc4c(sc5ccccc54)c3-2)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C
InChIInChI=1S/C52H51N3SSi/c1-9-38(32(2)3)34(5)55-50-39-17-11-10-16-35(39)24-28-46(50)54-33(4)30-47-42(40-18-12-13-19-41(40)45-29-25-37(31-53(45)47)57(6,7)8)26-22-36-23-27-44-43-20-14-15-21-48(43)56-51(44)49(36)52(54)55/h9-21,23-25,27-29,31-32,42,47H,1,4,22,26,30H2,2-3,5-8H3/q+2/b38-34-
InChIKeyYXRCFOZJKWORPU-RXJYLVDRSA-N
XLogP12.84
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.15
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane?
The IUPAC name of trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane (CID 174080209) is trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane.
What is the SMILES notation for trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane?
The canonical SMILES for trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane is C=C/C(=C(\C)[n+]1c2n(c3ccc4ccccc4c31)C(=C)CC1C(CCc3ccc4c(sc5ccccc54)c3-2)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21)C(C)C.
What is the InChIKey of trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane?
The InChIKey is YXRCFOZJKWORPU-RXJYLVDRSA-N. The full InChI is InChI=1S/C52H51N3SSi/c1-9-38(32(2)3)34(5)55-50-39-17-11-10-16-35(39)24-28-46(50)54-33(4)30-47-42(40-18-12-13-19-41(40)45-29-25-37(31-53(45)47)57(6,7)8)26-22-36-23-27-44-43-20-14-15-21-48(43)56-51(44)49(36)52(54)55/h9-21,23-25,27-29,31-32,42,47H,1,4,22,26,30H2,2-3,5-8H3/q+2/b38-34-.
What are the key properties of trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane?
trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane has a molecular weight of 778.15 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-methylidene-15-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]-19-thia-4-aza-15,44-diazoniadecacyclo[30.12.0.04,16.05,14.08,13.017,29.018,26.020,25.033,38.039,44]tetratetraconta-5(14),6,8,10,12,15,17(29),18(26),20,22,24,27,33,35,37,39(44),40,42-octadecaen-42-yl]silane is sourced from PubChem (CID 174080209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).