21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine

C92H110BN3 — CID 167393589

IUPAC21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc1c32)C(C)(C)CCC4(C)C
InChIInChI=1S/C92H110BN3/c1-58-51-66(88(14,15)16)38-46-77(58)96-78-52-61(82(59-25-30-62(31-26-59)84(2,3)4)60-27-32-63(33-28-60)85(5,6)7)29-45-75(78)93-76-56-73-74(92(23,24)50-49-91(73,21)22)57-79(76)95(69-43-44-71-72(53-69)90(19,20)48-47-89(71,17)18)80-54-70(55-81(96)83(80)93)94(67-39-34-64(35-40-67)86(8,9)10)68-41-36-65(37-42-68)87(11,12)13/h25-46,51-57,82H,47-50H2,1-24H3
InChIKeyQHVYLVVAACUOEI-UHFFFAOYSA-N
MW1268.72 g/mol
LogP23.91
Rot. Bonds8

About 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine

21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine (PubChem CID 167393589) has the molecular formula C92H110BN3 and a molecular weight of 1268.72 g/mol. Its IUPAC name is 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine.

Molecular Properties

Compound Name21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine
PubChem CID167393589
Molecular FormulaC92H110BN3
Molecular Weight1268.72 g/mol
Exact Mass1267.88
IUPAC Name21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine
SMILESCc1cc(C(C)(C)C)ccc1N1c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc1c32)C(C)(C)CCC4(C)C
InChIInChI=1S/C92H110BN3/c1-58-51-66(88(14,15)16)38-46-77(58)96-78-52-61(82(59-25-30-62(31-26-59)84(2,3)4)60-27-32-63(33-28-60)85(5,6)7)29-45-75(78)93-76-56-73-74(92(23,24)50-49-91(73,21)22)57-79(76)95(69-43-44-71-72(53-69)90(19,20)48-47-89(71,17)18)80-54-70(55-81(96)83(80)93)94(67-39-34-64(35-40-67)86(8,9)10)68-41-36-65(37-42-68)87(11,12)13/h25-46,51-57,82H,47-50H2,1-24H3
InChIKeyQHVYLVVAACUOEI-UHFFFAOYSA-N
XLogP23.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.72
LogP ≤ 523.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine with MolForge

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Related Compounds

21-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 167393224
22-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 167394449
15-tert-butyl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
CID 167390794
21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 167393607
18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
CID 166497424
5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
CID 167394123
15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
CID 167394512
N-(4-tert-butylphenyl)-5,5,7,7,21,21,23,23-octamethyl-N-(2-methylphenyl)-11,17-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-amine
CID 166497464
12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
CID 167394921
12-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine
CID 167391431
12-(4-tert-butylphenyl)-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
CID 167394977
11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine
CID 167393991

Frequently Asked Questions

What is the IUPAC name of 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine?
The IUPAC name of 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine (CID 167393589) is 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine.
What is the SMILES notation for 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine?
The canonical SMILES for 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine is Cc1cc(C(C)(C)C)ccc1N1c2cc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc1c32)C(C)(C)CCC4(C)C.
What is the InChIKey of 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine?
The InChIKey is QHVYLVVAACUOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H110BN3/c1-58-51-66(88(14,15)16)38-46-77(58)96-78-52-61(82(59-25-30-62(31-26-59)84(2,3)4)60-27-32-63(33-28-60)85(5,6)7)29-45-75(78)93-76-56-73-74(92(23,24)50-49-91(73,21)22)57-79(76)95(69-43-44-71-72(53-69)90(19,20)48-47-89(71,17)18)80-54-70(55-81(96)83(80)93)94(67-39-34-64(35-40-67)86(8,9)10)68-41-36-65(37-42-68)87(11,12)13/h25-46,51-57,82H,47-50H2,1-24H3.
What are the key properties of 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine?
21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine has a molecular weight of 1268.72 g/mol, XLogP of 23.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[bis(4-tert-butylphenyl)methyl]-18-(4-tert-butyl-2-methylphenyl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-15-amine is sourced from PubChem (CID 167393589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).