18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene

C56H53BN2O — CID 167392500

IUPAC18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene
SMILESCc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
InChIInChI=1S/C56H53BN2O/c1-34-28-49-52-50(29-34)59(46-20-15-19-40-39-18-13-14-21-51(39)60-53(40)46)48-33-42-41(55(6,7)26-27-56(42,8)9)32-44(48)57(52)43-24-22-37(36-16-11-10-12-17-36)31-47(43)58(49)45-25-23-38(30-35(45)2)54(3,4)5/h10-25,28-33H,26-27H2,1-9H3
InChIKeyHZBGKEKYSOJIBK-UHFFFAOYSA-N
MW780.87 g/mol
LogP13.60
Rot. Bonds3

About 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene

18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene (PubChem CID 167392500) has the molecular formula C56H53BN2O and a molecular weight of 780.87 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene.

Molecular Properties

Compound Name18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene
PubChem CID167392500
Molecular FormulaC56H53BN2O
Molecular Weight780.87 g/mol
Exact Mass780.43
IUPAC Name18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene
SMILESCc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
InChIInChI=1S/C56H53BN2O/c1-34-28-49-52-50(29-34)59(46-20-15-19-40-39-18-13-14-21-51(39)60-53(40)46)48-33-42-41(55(6,7)26-27-56(42,8)9)32-44(48)57(52)43-24-22-37(36-16-11-10-12-17-36)31-47(43)58(49)45-25-23-38(30-35(45)2)54(3,4)5/h10-25,28-33H,26-27H2,1-9H3
InChIKeyHZBGKEKYSOJIBK-UHFFFAOYSA-N
XLogP13.60
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene with MolForge

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Related Compounds

22-tert-butyl-18-dibenzofuran-1-yl-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 167393197
22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-nonaene
CID 167392794
14-(4-tert-butyl-2-methylphenyl)-8-dibenzofuran-1-yl-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 167392855
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
11-(4-tert-butyl-2-methylphenyl)-17-dibenzofuran-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-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-nonaene
CID 167393930
21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-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-nonaene
CID 167392205
16-dibenzofuran-4-yl-5,5,12,12,19,26,26,33,33-nonamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 167392727
N-(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-N-phenyl-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 167393745
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
18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-22-phenyl-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-nonaene
CID 167394494
12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-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 166497452
12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(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 163913001

Frequently Asked Questions

What is the IUPAC name of 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene?
The IUPAC name of 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene (CID 167392500) is 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene.
What is the SMILES notation for 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene?
The canonical SMILES for 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C.
What is the InChIKey of 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene?
The InChIKey is HZBGKEKYSOJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53BN2O/c1-34-28-49-52-50(29-34)59(46-20-15-19-40-39-18-13-14-21-51(39)60-53(40)46)48-33-42-41(55(6,7)26-27-56(42,8)9)32-44(48)57(52)43-24-22-37(36-16-11-10-12-17-36)31-47(43)58(49)45-25-23-38(30-35(45)2)54(3,4)5/h10-25,28-33H,26-27H2,1-9H3.
What are the key properties of 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene?
18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene has a molecular weight of 780.87 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-tert-butyl-2-methylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-21-phenyl-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-nonaene is sourced from PubChem (CID 167392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).