[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane

C68H65N3OSi+2 — CID 174073925

IUPAC[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3cc4oc5cc6cc7ccccc7cc6cc5c4cc3-c3n(-c4ccc(-c5ccccc5)cc4C(C)(C)C)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C68H65N3OSi/c1-42(2)31-51-37-63-53-24-16-15-23-52(53)54-29-27-48-38-64-57(56-35-49-33-45-21-13-14-22-46(45)34-50(49)39-65(56)72-64)40-55(48)67-70(43(3)32-62(54)69(63)41-66(51)73(7,8)9)60-25-17-18-26-61(60)71(67)59-30-28-47(36-58(59)68(4,5)6)44-19-11-10-12-20-44/h10-26,28,30,33-42,54,62H,3,27,29,31-32H2,1-2,4-9H3/q+2
InChIKeyQMOLZTKPGWZLTM-UHFFFAOYSA-N
MW968.37 g/mol
LogP16.60
Rot. Bonds5

About [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane

[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane (PubChem CID 174073925) has the molecular formula C68H65N3OSi+2 and a molecular weight of 968.37 g/mol. Its IUPAC name is [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane.

Molecular Properties

Compound Name[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane
PubChem CID174073925
Molecular FormulaC68H65N3OSi+2
Molecular Weight968.37 g/mol
Exact Mass967.49
IUPAC Name[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3cc4oc5cc6cc7ccccc7cc6cc5c4cc3-c3n(-c4ccc(-c5ccccc5)cc4C(C)(C)C)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C68H65N3OSi/c1-42(2)31-51-37-63-53-24-16-15-23-52(53)54-29-27-48-38-64-57(56-35-49-33-45-21-13-14-22-46(45)34-50(49)39-65(56)72-64)40-55(48)67-70(43(3)32-62(54)69(63)41-66(51)73(7,8)9)60-25-17-18-26-61(60)71(67)59-30-28-47(36-58(59)68(4,5)6)44-19-11-10-12-20-44/h10-26,28,30,33-42,54,62H,3,27,29,31-32H2,1-2,4-9H3/q+2
InChIKeyQMOLZTKPGWZLTM-UHFFFAOYSA-N
XLogP16.60
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.37
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane with MolForge

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Related Compounds

[14-(2,4-diphenylphenyl)-2-methylidene-40-(2-methylpropyl)-25-oxa-14-aza-3,43-diazoniadecacyclo[29.12.0.03,15.04,13.05,10.016,28.018,26.019,24.032,37.038,43]tritetraconta-3(15),4(13),5,7,9,11,16,18(26),19,21,23,27,32,34,36,38(43),39,41-octadecaen-41-yl]-trimethylsilane
CID 174073863
[37-(cyclohexylmethyl)-3-methylidene-11-[4-phenyl-2,6-di(propan-2-yl)phenyl]-22-oxa-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.016,21.029,34.035,40]tetraconta-5,7,9,11,13,15(23),16,18,20,24,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174079786
[11-(2,6-diphenylphenyl)-3-methylidene-37-(2-methylpropyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174073695
trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane
CID 174101296
[15-(4-tert-butyl-2,6-diphenylphenyl)-26,26-dimethyl-3-methylidene-41-(2-methylpropyl)-15-aza-4,44-diazonia-26-siladecacyclo[30.12.0.04,16.05,14.06,11.017,29.019,27.020,25.033,38.039,44]tetratetraconta-4(16),5(14),6,8,10,12,17,19(27),20,22,24,28,33,35,37,39(44),40,42-octadecaen-42-yl]-trimethylsilane
CID 174080592
[37-(cyclopentylmethyl)-3-methylidene-11-phenyl-16-oxa-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.015,23.017,22.029,34.035,40]tetraconta-5,7,9,11,13,15(23),17,19,21,24,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174079844
trimethyl-[23-methylidene-29-(2-methylpropyl)-10-phenyl-19-propan-2-yl-7-oxa-9-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.06,14.08,13.017,22.026,31.032,37]heptatriaconta-4,6(14),8(13),9,11,15,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]silane
CID 174074108
[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane
CID 174116042
[10-(2-tert-butyl-6-phenylphenyl)-30-methyl-2-methylidene-36-(2-methylpropyl)-14-oxa-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15,17,19,22,28(33),29,31,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
CID 174080160
[11-(2,6-diphenylphenyl)-3-methylidene-19-phenyl-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080654
[27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
CID 174099741
[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
CID 174099142

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane?
The IUPAC name of [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane (CID 174073925) is [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane.
What is the SMILES notation for [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane?
The canonical SMILES for [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane is C=C1CC2C(CCc3cc4oc5cc6cc7ccccc7cc6cc5c4cc3-c3n(-c4ccc(-c5ccccc5)cc4C(C)(C)C)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane?
The InChIKey is QMOLZTKPGWZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65N3OSi/c1-42(2)31-51-37-63-53-24-16-15-23-52(53)54-29-27-48-38-64-57(56-35-49-33-45-21-13-14-22-46(45)34-50(49)39-65(56)72-64)40-55(48)67-70(43(3)32-62(54)69(63)41-66(51)73(7,8)9)60-25-17-18-26-61(60)71(67)59-30-28-47(36-58(59)68(4,5)6)44-19-11-10-12-20-44/h10-26,28,30,33-42,54,62H,3,27,29,31-32H2,1-2,4-9H3/q+2.
What are the key properties of [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane?
[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane has a molecular weight of 968.37 g/mol, XLogP of 16.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane is sourced from PubChem (CID 174073925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).