[37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C55H64N4OSi+2 — CID 174080512

About [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174080512) has the molecular formula C55H64N4OSi+2 and a molecular weight of 825.23 g/mol. Its IUPAC name is [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• PubChem CID: 174080512
• Molecular Formula: C55H64N4OSi+2
• Molecular Weight: 825.23 g/mol
• Exact Mass: 824.48
• IUPAC Name: [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• SMILES: C=C/C(=C(\CC)[n+]1c2n(c3ccnc(C)c31)C(=C)CC1C(CCc3ccc4c(oc5cc(C)ccc54)c3-2)c2ccccc2-c2cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]21)C(C)C
• InChI: InChI=1S/C55H64N4OSi/c1-14-39(33(3)4)45(15-2)59-52-36(7)56-27-26-46(52)58-35(6)29-47-42(24-21-37-22-25-44-43-23-20-34(5)28-49(43)60-53(44)51(37)54(58)59)40-18-16-17-19-41(40)48-30-38(31-55(8,9)10)50(32-57(47)48)61(11,12)13/h14,16-20,22-23,25-28,30,32-33,42,47H,1,6,15,21,24,29,31H2,2-5,7-13H3/q+2/b45-39-
• InChIKey: KKXWXMISFUYSPE-UCJQHMLASA-N
• XLogP: 13.20
• TPSA: 38.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.23
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The IUPAC name of [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174080512) is [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

What is the SMILES notation for [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The canonical SMILES for [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is C=C/C(=C(\CC)[n+]1c2n(c3ccnc(C)c31)C(=C)CC1C(CCc3ccc4c(oc5cc(C)ccc54)c3-2)c2ccccc2-c2cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]21)C(C)C.

What is the InChIKey of [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The InChIKey is KKXWXMISFUYSPE-UCJQHMLASA-N. The full InChI is InChI=1S/C55H64N4OSi/c1-14-39(33(3)4)45(15-2)59-52-36(7)56-27-26-46(52)58-35(6)29-47-42(24-21-37-22-25-44-43-23-20-34(5)28-49(43)60-53(44)51(37)54(58)59)40-18-16-17-19-41(40)48-30-38(31-55(8,9)10)50(32-57(47)48)61(11,12)13/h14,16-20,22-23,25-28,30,32-33,42,47H,1,6,15,21,24,29,31H2,2-5,7-13H3/q+2/b45-39-.

What are the key properties of [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

[37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 825.23 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [37-(2,2-dimethylpropyl)-9,18-dimethyl-3-methylidene-11-[(3E)-4-propan-2-ylhexa-3,5-dien-3-yl]-15-oxa-4,8-diaza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5(10),6,8,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174080512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).