[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine

C128H136BClN4Si2 — CID 159308584

IUPAC[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1
InChIInChI=1S/C64H67BN2Si.C64H69ClN2Si/c1-61(2,3)44-28-34-48(35-29-44)66-56-38-32-46(63(7,8)9)40-54(56)65-55-41-47(64(10,11)12)33-39-57(55)67(49-36-30-45(31-37-49)62(4,5)6)59-43-53(42-58(66)60(59)65)68(50-22-16-13-17-23-50,51-24-18-14-19-25-51)52-26-20-15-21-27-52;1-61(2,3)46-28-36-50(37-29-46)66(51-38-30-47(31-39-51)62(4,5)6)58-44-57(68(54-22-16-13-17-23-54,55-24-18-14-19-25-55)56-26-20-15-21-27-56)45-59(60(58)65)67(52-40-32-48(33-41-52)63(7,8)9)53-42-34-49(35-43-53)64(10,11)12/h13-43H,1-12H3;13-45H,1-12H3
InChIKeyLCFWABKBICMHBG-UHFFFAOYSA-N
MW1832.96 g/mol
LogP28.18
Rot. Bonds16

About [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine (PubChem CID 159308584) has the molecular formula C128H136BClN4Si2 and a molecular weight of 1832.96 g/mol. Its IUPAC name is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine.

Molecular Properties

Compound Name[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine
PubChem CID159308584
Molecular FormulaC128H136BClN4Si2
Molecular Weight1832.96 g/mol
Exact Mass1831.01
IUPAC Name[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1
InChIInChI=1S/C64H67BN2Si.C64H69ClN2Si/c1-61(2,3)44-28-34-48(35-29-44)66-56-38-32-46(63(7,8)9)40-54(56)65-55-41-47(64(10,11)12)33-39-57(55)67(49-36-30-45(31-37-49)62(4,5)6)59-43-53(42-58(66)60(59)65)68(50-22-16-13-17-23-50,51-24-18-14-19-25-51)52-26-20-15-21-27-52;1-61(2,3)46-28-36-50(37-29-46)66(51-38-30-47(31-39-51)62(4,5)6)58-44-57(68(54-22-16-13-17-23-54,55-24-18-14-19-25-55)56-26-20-15-21-27-56)45-59(60(58)65)67(52-40-32-48(33-41-52)63(7,8)9)53-42-34-49(35-43-53)64(10,11)12/h13-43H,1-12H3;13-45H,1-12H3
InChIKeyLCFWABKBICMHBG-UHFFFAOYSA-N
XLogP28.18
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001832.96
LogP ≤ 528.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine with MolForge

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Related Compounds

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane
CID 148604590
8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 146849423
2-chloro-5-[methyl(diphenyl)silyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-methyl-diphenylsilane
CID 159150140
1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-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-amine
CID 165097260
1-N,1-N,4-N-tris(4-tert-butylphenyl)-4-N-(2-chloro-5-methyl-3-triphenylsilylphenyl)benzene-1,4-diamine;N,N,8-tris(4-tert-butylphenyl)-11-methyl-14,14-diphenyl-8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-amine
CID 163894607
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1,1-diphenylethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168845316
3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-phenylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163572104
[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-trimethylsilane
CID 142467053
[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2-methylphenyl)-8,14-diaza-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-4-yl]-triphenylsilane
CID 162496842
[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane
CID 162496936
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenyl-8,14-diaza-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-amine
CID 167359748
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N,N-diphenyl-8,14-diaza-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-amine;N,14-diphenyl-8-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 158832231

Frequently Asked Questions

What is the IUPAC name of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine?
The IUPAC name of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine (CID 159308584) is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine.
What is the SMILES notation for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine?
The canonical SMILES for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1.
What is the InChIKey of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine?
The InChIKey is LCFWABKBICMHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BN2Si.C64H69ClN2Si/c1-61(2,3)44-28-34-48(35-29-44)66-56-38-32-46(63(7,8)9)40-54(56)65-55-41-47(64(10,11)12)33-39-57(55)67(49-36-30-45(31-37-49)62(4,5)6)59-43-53(42-58(66)60(59)65)68(50-22-16-13-17-23-50,51-24-18-14-19-25-51)52-26-20-15-21-27-52;1-61(2,3)46-28-36-50(37-29-46)66(51-38-30-47(31-39-51)62(4,5)6)58-44-57(68(54-22-16-13-17-23-54,55-24-18-14-19-25-55)56-26-20-15-21-27-56)45-59(60(58)65)67(52-40-32-48(33-41-52)63(7,8)9)53-42-34-49(35-43-53)64(10,11)12/h13-43H,1-12H3;13-45H,1-12H3.
What are the key properties of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine?
[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine has a molecular weight of 1832.96 g/mol, XLogP of 28.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane;1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-triphenylsilylbenzene-1,3-diamine is sourced from PubChem (CID 159308584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).