(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane

C67H52B2O2Si — CID 174153468

IUPAC(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane
SMILESCc1cc2c3c(cc4c([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc5c6c(cc1c3c46)B1c3ccccc3Oc3cc(C(C)(C)C)cc-5c31)B1c3ccccc3Oc3cc(C(C)(C)C)cc-2c31
InChIInChI=1S/C67H52B2O2Si/c1-39-31-46-48-32-40(66(2,3)4)34-57-64(48)69(52-28-18-20-30-56(52)70-57)54-37-50-59(72(42-21-11-8-12-22-42,43-23-13-9-14-24-43)44-25-15-10-16-26-44)38-47-49-33-41(67(5,6)7)35-58-65(49)68(51-27-17-19-29-55(51)71-58)53-36-45(39)62(60(46)54)63(50)61(47)53/h8-38H,1-7H3
InChIKeyZCBGLGODZHBGFG-UHFFFAOYSA-N
MW938.86 g/mol
LogP10.07
Rot. Bonds4

About (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane

(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane (PubChem CID 174153468) has the molecular formula C67H52B2O2Si and a molecular weight of 938.86 g/mol. Its IUPAC name is (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane.

Molecular Properties

Compound Name(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane
PubChem CID174153468
Molecular FormulaC67H52B2O2Si
Molecular Weight938.86 g/mol
Exact Mass938.39
IUPAC Name(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane
SMILESCc1cc2c3c(cc4c([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc5c6c(cc1c3c46)B1c3ccccc3Oc3cc(C(C)(C)C)cc-5c31)B1c3ccccc3Oc3cc(C(C)(C)C)cc-2c31
InChIInChI=1S/C67H52B2O2Si/c1-39-31-46-48-32-40(66(2,3)4)34-57-64(48)69(52-28-18-20-30-56(52)70-57)54-37-50-59(72(42-21-11-8-12-22-42,43-23-13-9-14-24-43)44-25-15-10-16-26-44)38-47-49-33-41(67(5,6)7)35-58-65(49)68(51-27-17-19-29-55(51)71-58)53-36-45(39)62(60(46)54)63(50)61(47)53/h8-38H,1-7H3
InChIKeyZCBGLGODZHBGFG-UHFFFAOYSA-N
XLogP10.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.86
LogP ≤ 510.07
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_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane with MolForge

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Related Compounds

15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525676
(9,14,27,32,37-pentamethyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35(39),36-icosaen-19-yl)-triphenylsilane
CID 174153300
(14,32-dibromo-37-methyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaen-19-yl)-triphenylsilane
CID 174153287
(37-methyl-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30,32,34(41),35(39),36-icosaen-19-yl)-triphenylsilane
CID 174153322
9,15,28,34-tetratert-butyl-20,39-bis(2,6-diphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525426
triphenyl-(14,27,32-trimethoxy-9,37-dimethyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30,32,34(41),35(39),36-icosaen-19-yl)silane
CID 174153346
9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 174153493
9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene
CID 170525370
15,34-dimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525387
11-tert-butyl-6-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174063264
9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525565
[2-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-triphenylsilylphenyl]-triphenylsilane
CID 170546450

Frequently Asked Questions

What is the IUPAC name of (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane?
The IUPAC name of (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane (CID 174153468) is (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane.
What is the SMILES notation for (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane?
The canonical SMILES for (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane is Cc1cc2c3c(cc4c([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc5c6c(cc1c3c46)B1c3ccccc3Oc3cc(C(C)(C)C)cc-5c31)B1c3ccccc3Oc3cc(C(C)(C)C)cc-2c31.
What is the InChIKey of (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane?
The InChIKey is ZCBGLGODZHBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52B2O2Si/c1-39-31-46-48-32-40(66(2,3)4)34-57-64(48)69(52-28-18-20-30-56(52)70-57)54-37-50-59(72(42-21-11-8-12-22-42,43-23-13-9-14-24-43)44-25-15-10-16-26-44)38-47-49-33-41(67(5,6)7)35-58-65(49)68(51-27-17-19-29-55(51)71-58)53-36-45(39)62(60(46)54)63(50)61(47)53/h8-38H,1-7H3.
What are the key properties of (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane?
(15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane has a molecular weight of 938.86 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15,34-ditert-butyl-39-methyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)-triphenylsilane is sourced from PubChem (CID 174153468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).