14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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

C63H66N2 — CID 166805954

IUPAC14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1C3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
InChIInChI=1S/C63H66N2/c1-38-28-55-58-56(29-38)65(52-34-49-47(30-39(52)2)60(6,7)36-62(49,10)11)53-31-42(40-20-16-14-17-21-40)24-26-44(53)57(58)46-33-48-50(63(12,13)37-61(48,8)9)35-54(46)64(55)51-27-25-43(59(3,4)5)32-45(51)41-22-18-15-19-23-41/h14-35,57H,36-37H2,1-13H3
InChIKeyMPPYXOSLLPLESN-UHFFFAOYSA-N
MW851.24 g/mol
LogP17.60
Rot. Bonds4

About 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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

14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 (PubChem CID 166805954) has the molecular formula C63H66N2 and a molecular weight of 851.24 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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.

Molecular Properties

Compound Name14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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
PubChem CID166805954
Molecular FormulaC63H66N2
Molecular Weight851.24 g/mol
Exact Mass850.52
IUPAC Name14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1C3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
InChIInChI=1S/C63H66N2/c1-38-28-55-58-56(29-38)65(52-34-49-47(30-39(52)2)60(6,7)36-62(49,10)11)53-31-42(40-20-16-14-17-21-40)24-26-44(53)57(58)46-33-48-50(63(12,13)37-61(48,8)9)35-54(46)64(55)51-27-25-43(59(3,4)5)32-45(51)41-22-18-15-19-23-41/h14-35,57H,36-37H2,1-13H3
InChIKeyMPPYXOSLLPLESN-UHFFFAOYSA-N
XLogP17.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.24
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 with MolForge

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Related Compounds

14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 166805926
5-tert-butyl-11,18,18,20,20-pentamethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 166805872
18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-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-nonaene
CID 167391626
11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,14,21,21,23,23-nonamethyl-17-(2-methyl-4-phenylphenyl)-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-nonaene
CID 167391827
5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-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 167392151
11-tert-butyl-18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-(2-phenylpropan-2-yl)-8-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 166805894
5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11,18,18,20,20-pentamethyl-8,14-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 166805978
18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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-nonaene
CID 167393090
8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 167391712
14-(4-tert-butyl-2-phenylphenyl)-5-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-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 167393711
22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-phenylphenyl)-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-nonaene
CID 167392118
24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,9,9,16,16,20,20,27,35,35,42,42-tridecamethyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-24,30-diazadodecacyclo[23.22.1.02,23.04,21.06,19.08,17.010,15.029,48.031,47.032,45.034,43.036,41]octatetraconta-2,4(21),6(19),7,10,12,14,17,22,25,27,29(48),31(47),32,34(43),36,38,40,44-nonadecaene
CID 168806295

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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?
The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 166805954) is 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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.
What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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?
The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1C3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C.
What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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?
The InChIKey is MPPYXOSLLPLESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N2/c1-38-28-55-58-56(29-38)65(52-34-49-47(30-39(52)2)60(6,7)36-62(49,10)11)53-31-42(40-20-16-14-17-21-40)24-26-44(53)57(58)46-33-48-50(63(12,13)37-61(48,8)9)35-54(46)64(55)51-27-25-43(59(3,4)5)32-45(51)41-22-18-15-19-23-41/h14-35,57H,36-37H2,1-13H3.
What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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?
14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 has a molecular weight of 851.24 g/mol, XLogP of 17.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-5-phenyl-8,14-diazahexacyclo[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 is sourced from PubChem (CID 166805954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).