5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene

C46H58OSi — CID 101076218

IUPAC5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1[Si]1(C)c4c(cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c41)C3)C2
InChIInChI=1S/C46H58OSi/c1-43(2,3)35-19-27-15-29-21-36(44(4,5)6)23-31-17-33-25-38(46(10,11)12)26-34-18-32-24-37(45(7,8)9)22-30(16-28(20-35)39(27)47-13)41(32)48(14,40(29)31)42(33)34/h19-26H,15-18H2,1-14H3
InChIKeyOHDPBNAUKXFGIE-UHFFFAOYSA-N
MW655.06 g/mol
LogP9.29
Rot. Bonds1

About 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene

5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene (PubChem CID 101076218) has the molecular formula C46H58OSi and a molecular weight of 655.06 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
PubChem CID101076218
Molecular FormulaC46H58OSi
Molecular Weight655.06 g/mol
Exact Mass654.43
IUPAC Name5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1[Si]1(C)c4c(cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c41)C3)C2
InChIInChI=1S/C46H58OSi/c1-43(2,3)35-19-27-15-29-21-36(44(4,5)6)23-31-17-33-25-38(46(10,11)12)26-34-18-32-24-37(45(7,8)9)22-30(16-28(20-35)39(27)47-13)41(32)48(14,40(29)31)42(33)34/h19-26H,15-18H2,1-14H3
InChIKeyOHDPBNAUKXFGIE-UHFFFAOYSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene with MolForge

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Related Compounds

5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
8,17,23-tritert-butyl-25-methoxy-4,13-dioxahexacyclo[19.3.1.13,6.112,15.05,10.014,19]heptacosa-1(24),3(27),5(10),6,8,12(26),14(19),15,17,21(25),22-undecaene
CID 122388984
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
7-tert-butyl-15,17,18-trimethoxytricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene-3,11-dione
CID 15249086
6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
CID 15320227
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
CID 12707941
4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol
CID 46222740
2-[[5,11,17,23,29,35-hexatert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]acetic acid
CID 11159151
ethoxyethane;molybdenum;tetrakis(oxygen(2-));bis(5,11,17,23-tetratert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diolate)
CID 139134007

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene?
The IUPAC name of 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene (CID 101076218) is 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene?
The canonical SMILES for 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1[Si]1(C)c4c(cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c41)C3)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene?
The InChIKey is OHDPBNAUKXFGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58OSi/c1-43(2,3)35-19-27-15-29-21-36(44(4,5)6)23-31-17-33-25-38(46(10,11)12)26-34-18-32-24-37(45(7,8)9)22-30(16-28(20-35)39(27)47-13)41(32)48(14,40(29)31)42(33)34/h19-26H,15-18H2,1-14H3.
What are the key properties of 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene?
5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene has a molecular weight of 655.06 g/mol, XLogP of 9.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-29-methoxy-1-methyl-1-silaheptacyclo[13.11.1.13,25.19,13.02,7.019,27.021,26]nonacosa-2(7),3,5,9,11,13(29),15(27),16,18,21(26),22,24-dodecaene is sourced from PubChem (CID 101076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).