(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

C63H44B2Si — CID 174153300

IUPAC(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
SMILESCc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c5c(cc6c(C)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(C)cc-4c21
InChIInChI=1S/C63H44B2Si/c1-35-21-23-53-45(26-35)49-28-38(4)30-51-47-34-57(66(40-15-9-6-10-16-40,41-17-11-7-12-18-41)42-19-13-8-14-20-42)52-33-56-58-46(31-39(5)43-32-55(64(53)63(49)51)59(47)61(52)60(43)58)50-29-37(3)27-48-44-25-36(2)22-24-54(44)65(56)62(48)50/h6-34H,1-5H3
InChIKeyXRWOIEYRNAGEEA-UHFFFAOYSA-N
MW850.76 g/mol
LogP8.46
Rot. Bonds4

About (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

(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 (PubChem CID 174153300) has the molecular formula C63H44B2Si and a molecular weight of 850.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174153300
Molecular FormulaC63H44B2Si
Molecular Weight850.76 g/mol
Exact Mass850.34
IUPAC Name(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
SMILESCc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c5c(cc6c(C)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(C)cc-4c21
InChIInChI=1S/C63H44B2Si/c1-35-21-23-53-45(26-35)49-28-38(4)30-51-47-34-57(66(40-15-9-6-10-16-40,41-17-11-7-12-18-41)42-19-13-8-14-20-42)52-33-56-58-46(31-39(5)43-32-55(64(53)63(49)51)59(47)61(52)60(43)58)50-29-37(3)27-48-44-25-36(2)22-24-54(44)65(56)62(48)50/h6-34H,1-5H3
InChIKeyXRWOIEYRNAGEEA-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.76
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4c5c(cc6c(C)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(C)cc-4c21.
What is the InChIKey of (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?
The InChIKey is XRWOIEYRNAGEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44B2Si/c1-35-21-23-53-45(26-35)49-28-38(4)30-51-47-34-57(66(40-15-9-6-10-16-40,41-17-11-7-12-18-41)42-19-13-8-14-20-42)52-33-56-58-46(31-39(5)43-32-55(64(53)63(49)51)59(47)61(52)60(43)58)50-29-37(3)27-48-44-25-36(2)22-24-54(44)65(56)62(48)50/h6-34H,1-5H3.
What are the key properties of (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?
(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 has a molecular weight of 850.76 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174153300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).