4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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

C58H59BN2O — CID 170723648

IUPAC4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C58H59BN2O/c1-55(2,3)38-20-26-43(27-21-38)61-49-30-23-40(57(7,8)9)33-47(49)59-46-32-39(56(4,5)6)22-29-48(46)60(50-34-41(58(10,11)12)35-51(61)54(50)59)42-24-17-36(18-25-42)37-19-28-45-44-15-13-14-16-52(44)62-53(45)31-37/h13-35H,1-12H3
InChIKeyWALTYNMPMSBHSM-UHFFFAOYSA-N
MW810.94 g/mol
LogP14.53
Rot. Bonds3

About 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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

4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 (PubChem CID 170723648) has the molecular formula C58H59BN2O and a molecular weight of 810.94 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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.

Molecular Properties

Compound Name4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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
PubChem CID170723648
Molecular FormulaC58H59BN2O
Molecular Weight810.94 g/mol
Exact Mass810.47
IUPAC Name4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1
InChIInChI=1S/C58H59BN2O/c1-55(2,3)38-20-26-43(27-21-38)61-49-30-23-40(57(7,8)9)33-47(49)59-46-32-39(56(4,5)6)22-29-48(46)60(50-34-41(58(10,11)12)35-51(61)54(50)59)42-24-17-36(18-25-42)37-19-28-45-44-15-13-14-16-52(44)62-53(45)31-37/h13-35H,1-12H3
InChIKeyWALTYNMPMSBHSM-UHFFFAOYSA-N
XLogP14.53
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.94
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,11,17-tritert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-3-ylphenyl)-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 170723892
7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
CID 168993896
15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 174291787
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 171740589
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-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 174291228
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-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 174291215
4,11,17-tritert-butyl-14-(4-dibenzofuran-3-ylphenyl)-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 170723324
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-ylphenyl)-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 174291236
7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-2-ylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
CID 174090987
4,18-ditert-butyl-8,14-bis(3-dibenzofuran-3-ylphenyl)-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 170723889
4,11,18-tritert-butyl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 174292501
4,18-ditert-butyl-8-(4-tert-butyl-3-dibenzofuran-3-ylphenyl)-14-(4-tert-butylphenyl)-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 171740590

Frequently Asked Questions

What is the IUPAC name of 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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?
The IUPAC name of 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 170723648) is 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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.
What is the SMILES notation for 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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?
The canonical SMILES for 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1.
What is the InChIKey of 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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?
The InChIKey is WALTYNMPMSBHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2O/c1-55(2,3)38-20-26-43(27-21-38)61-49-30-23-40(57(7,8)9)33-47(49)59-46-32-39(56(4,5)6)22-29-48(46)60(50-34-41(58(10,11)12)35-51(61)54(50)59)42-24-17-36(18-25-42)37-19-28-45-44-15-13-14-16-52(44)62-53(45)31-37/h13-35H,1-12H3.
What are the key properties of 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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?
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 has a molecular weight of 810.94 g/mol, XLogP of 14.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-3-ylphenyl)-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 is sourced from PubChem (CID 170723648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).