5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C56H57BN2O2 — CID 171605428

IUPAC5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3coc4ccccc34)ccc2B2c3c1cccc3N(c1c(C)cc(C(C)(C)C)cc1C)c1oc3ccc(C(C)(C)C)cc3c12
InChIInChI=1S/C56H57BN2O2/c1-32-25-38(55(8,9)10)26-33(2)51(32)58-44-18-16-19-45-50(44)57(43-23-21-36(29-46(43)58)42-31-60-47-20-15-14-17-40(42)47)49-41-30-37(54(5,6)7)22-24-48(41)61-53(49)59(45)52-34(3)27-39(28-35(52)4)56(11,12)13/h14-31H,1-13H3
InChIKeyKYHZMBMJRNFAJV-UHFFFAOYSA-N
MW800.90 g/mol
LogP14.05
Rot. Bonds3

About 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171605428) has the molecular formula C56H57BN2O2 and a molecular weight of 800.90 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

Compound Name5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
PubChem CID171605428
Molecular FormulaC56H57BN2O2
Molecular Weight800.90 g/mol
Exact Mass800.45
IUPAC Name5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3coc4ccccc34)ccc2B2c3c1cccc3N(c1c(C)cc(C(C)(C)C)cc1C)c1oc3ccc(C(C)(C)C)cc3c12
InChIInChI=1S/C56H57BN2O2/c1-32-25-38(55(8,9)10)26-33(2)51(32)58-44-18-16-19-45-50(44)57(43-23-21-36(29-46(43)58)42-31-60-47-20-15-14-17-40(42)47)49-41-30-37(54(5,6)7)22-24-48(41)61-53(49)59(45)52-34(3)27-39(28-35(52)4)56(11,12)13/h14-31H,1-13H3
InChIKeyKYHZMBMJRNFAJV-UHFFFAOYSA-N
XLogP14.05
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene with MolForge

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Related Compounds

5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171604637
11,17-bis[3-(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171604713
4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171604770
11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
CID 171604921
4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171605264
4-(1-benzofuran-2-yl)-8-[4-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171604931
5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-11,20-ditert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171604727
5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171605028
11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-7,21-ditert-butyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
CID 171605228
5-(1-benzofuran-3-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171605340
14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171605621
5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18-nonaene
CID 174150321

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?
The IUPAC name of 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171605428) is 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.
What is the SMILES notation for 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?
The canonical SMILES for 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(-c3coc4ccccc34)ccc2B2c3c1cccc3N(c1c(C)cc(C(C)(C)C)cc1C)c1oc3ccc(C(C)(C)C)cc3c12.
What is the InChIKey of 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?
The InChIKey is KYHZMBMJRNFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57BN2O2/c1-32-25-38(55(8,9)10)26-33(2)51(32)58-44-18-16-19-45-50(44)57(43-23-21-36(29-46(43)58)42-31-60-47-20-15-14-17-40(42)47)49-41-30-37(54(5,6)7)22-24-48(41)61-53(49)59(45)52-34(3)27-39(28-35(52)4)56(11,12)13/h14-31H,1-13H3.
What are the key properties of 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?
5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 800.90 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-3-yl)-20-tert-butyl-8,14-bis(4-tert-butyl-2,6-dimethylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171605428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).