4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene

C50H53BN2O2 — CID 174022347

IUPAC4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1OCO4)B3C1=C(CCC(C(C)(C)C)=C1)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C50H53BN2O2/c1-31-26-42-45-43(27-31)53(40-23-18-34(49(5,6)7)28-37(40)32-14-12-11-13-15-32)46-38(22-25-44-47(46)55-30-54-44)51(45)39-29-35(50(8,9)10)19-24-41(39)52(42)36-20-16-33(17-21-36)48(2,3)4/h11-18,20-23,25-29H,19,24,30H2,1-10H3
InChIKeyFQBNQONZRDCPKS-UHFFFAOYSA-N
MW724.80 g/mol
LogP12.09
Rot. Bonds3

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene

4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene (PubChem CID 174022347) has the molecular formula C50H53BN2O2 and a molecular weight of 724.80 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene.

Molecular Properties

Compound Name4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene
PubChem CID174022347
Molecular FormulaC50H53BN2O2
Molecular Weight724.80 g/mol
Exact Mass724.42
IUPAC Name4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1OCO4)B3C1=C(CCC(C(C)(C)C)=C1)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C50H53BN2O2/c1-31-26-42-45-43(27-31)53(40-23-18-34(49(5,6)7)28-37(40)32-14-12-11-13-15-32)46-38(22-25-44-47(46)55-30-54-44)51(45)39-29-35(50(8,9)10)19-24-41(39)52(42)36-20-16-33(17-21-36)48(2,3)4/h11-18,20-23,25-29H,19,24,30H2,1-10H3
InChIKeyFQBNQONZRDCPKS-UHFFFAOYSA-N
XLogP12.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene with MolForge

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Related Compounds

22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049834
18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21,24-dioxa-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.020,25]nonacosa-2,4(9),10,13(29),14,16,19(28),20(25),26-nonaene
CID 171049671
4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-18,20-dioxa-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 171049562
22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene
CID 171422721
8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene
CID 171049630
14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
CID 171049849
4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 167390725
bis(4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-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);ethane
CID 163644634
17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,20,20,23,23-nonamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene
CID 167384745
4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-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-nonaene
CID 159089683
8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-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 171049515
12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049416

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene?
The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene (CID 174022347) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene.
What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene?
The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1OCO4)B3C1=C(CCC(C(C)(C)C)=C1)N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene?
The InChIKey is FQBNQONZRDCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53BN2O2/c1-31-26-42-45-43(27-31)53(40-23-18-34(49(5,6)7)28-37(40)32-14-12-11-13-15-32)46-38(22-25-44-47(46)55-30-54-44)51(45)39-29-35(50(8,9)10)19-24-41(39)52(42)36-20-16-33(17-21-36)48(2,3)4/h11-18,20-23,25-29H,19,24,30H2,1-10H3.
What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene?
4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene has a molecular weight of 724.80 g/mol, XLogP of 12.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,9(24),10,12,15(23),16(20),21-octaene is sourced from PubChem (CID 174022347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).