[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane

C69H85BN2SSi — CID 164931395

IUPAC[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccc([Si](C)(C)C)cc3)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C69H85BN2SSi/c1-63(2,3)43-23-26-46(27-24-43)71-57-36-45(65(7,8)9)37-58-60(57)70(62-61(71)49-38-50-53(41-59(49)73-62)69(16,17)34-31-66(50,10)11)54-39-51-52(68(14,15)33-32-67(51,12)13)40-56(54)72(58)55-30-25-44(64(4,5)6)35-48(55)42-21-28-47(29-22-42)74(18,19)20/h21-30,35-41H,31-34H2,1-20H3
InChIKeyGMILDFJBIXLRQO-UHFFFAOYSA-N
MW1013.42 g/mol
LogP17.79
Rot. Bonds4

About [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane

[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane (PubChem CID 164931395) has the molecular formula C69H85BN2SSi and a molecular weight of 1013.42 g/mol. Its IUPAC name is [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane.

Molecular Properties

Compound Name[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane
PubChem CID164931395
Molecular FormulaC69H85BN2SSi
Molecular Weight1013.42 g/mol
Exact Mass1012.63
IUPAC Name[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccc([Si](C)(C)C)cc3)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C69H85BN2SSi/c1-63(2,3)43-23-26-46(27-24-43)71-57-36-45(65(7,8)9)37-58-60(57)70(62-61(71)49-38-50-53(41-59(49)73-62)69(16,17)34-31-66(50,10)11)54-39-51-52(68(14,15)33-32-67(51,12)13)40-56(54)72(58)55-30-25-44(64(4,5)6)35-48(55)42-21-28-47(29-22-42)74(18,19)20/h21-30,35-41H,31-34H2,1-20H3
InChIKeyGMILDFJBIXLRQO-UHFFFAOYSA-N
XLogP17.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.42
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane with MolForge

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Related Compounds

[4-[3-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
CID 167371940
[4-[5-tert-butyl-2-[18-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25-propan-2-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-21-yl]phenyl]phenyl]-trimethylsilane
CID 167384520
[4-[3-[7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-17-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]-trimethylsilane
CID 164931387
[25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-18-yl]-trimethylsilane
CID 167384661
15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372629
15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 166019057
15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 164930883
14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
CID 167385930
18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 164930891
25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167372949
14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167384914
21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene
CID 168806250

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane?
The IUPAC name of [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane (CID 164931395) is [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane.
What is the SMILES notation for [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane?
The canonical SMILES for [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccc([Si](C)(C)C)cc3)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane?
The InChIKey is GMILDFJBIXLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H85BN2SSi/c1-63(2,3)43-23-26-46(27-24-43)71-57-36-45(65(7,8)9)37-58-60(57)70(62-61(71)49-38-50-53(41-59(49)73-62)69(16,17)34-31-66(50,10)11)54-39-51-52(68(14,15)33-32-67(51,12)13)40-56(54)72(58)55-30-25-44(64(4,5)6)35-48(55)42-21-28-47(29-22-42)74(18,19)20/h21-30,35-41H,31-34H2,1-20H3.
What are the key properties of [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane?
[4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane has a molecular weight of 1013.42 g/mol, XLogP of 17.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-tert-butyl-2-[15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-12-yl]phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 164931395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).