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

C40H39BN2O2 — CID 171049562

IUPAC4-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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)OCO4
InChIInChI=1S/C40H39BN2O2/c1-25-19-34-38-35(20-25)43(28-11-9-8-10-12-28)33-23-37-36(44-24-45-37)22-31(33)41(38)30-21-27(40(5,6)7)15-18-32(30)42(34)29-16-13-26(14-17-29)39(2,3)4/h8-23H,24H2,1-7H3
InChIKeyUJDSHFVVHXHWMO-UHFFFAOYSA-N
MW590.58 g/mol
LogP8.40
Rot. Bonds2

About 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

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 (PubChem CID 171049562) has the molecular formula C40H39BN2O2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171049562
Molecular FormulaC40H39BN2O2
Molecular Weight590.58 g/mol
Exact Mass590.31
IUPAC Name4-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
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)OCO4
InChIInChI=1S/C40H39BN2O2/c1-25-19-34-38-35(20-25)43(28-11-9-8-10-12-28)33-23-37-36(44-24-45-37)22-31(33)41(38)30-21-27(40(5,6)7)15-18-32(30)42(34)29-16-13-26(14-17-29)39(2,3)4/h8-23H,24H2,1-7H3
InChIKeyUJDSHFVVHXHWMO-UHFFFAOYSA-N
XLogP8.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 58.40
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)-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 with MolForge

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Related Compounds

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
8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-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),3,5,9,11,13(24),15,17(21),22-nonaene
CID 171049716
14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 171422654
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
8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-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-nonaen-5-amine
CID 171049889
8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-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),3,5,9,11,13(24),15,17(21),22-nonaene
CID 171049510
18-[3,5-bis(1-benzofuran-2-yl)phenyl]-22-tert-butyl-15-methyl-12-phenyl-5,8-dioxa-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 171049844
4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-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-nonaene
CID 156677108
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
4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 163653205
4,18-ditert-butyl-8,14-bis(4-chlorophenyl)-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
CID 170723993
20-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4(9),10,13,15,17(21),19-heptaene
CID 174112450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)OCO4.
What is the InChIKey of 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?
The InChIKey is UJDSHFVVHXHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BN2O2/c1-25-19-34-38-35(20-25)43(28-11-9-8-10-12-28)33-23-37-36(44-24-45-37)22-31(33)41(38)30-21-27(40(5,6)7)15-18-32(30)42(34)29-16-13-26(14-17-29)39(2,3)4/h8-23H,24H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 590.58 g/mol, XLogP of 8.40, 2 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)-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 is sourced from PubChem (CID 171049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).