4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene

About 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene

4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 170723314) has the molecular formula C61H57BN2O and a molecular weight of 844.95 g/mol. Its IUPAC name is 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene
PubChem CID	170723314
Molecular Formula	C61H57BN2O
Molecular Weight	844.95 g/mol
Exact Mass	844.46
IUPAC Name	4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene
SMILES	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1
InChI	InChI=1S/C61H57BN2O/c1-38-32-54-58-55(33-38)64(51-29-24-42(59(2,3)4)35-47(51)40-16-12-11-13-17-40)53-37-44(61(8,9)10)23-28-49(53)62(58)50-36-43(60(5,6)7)25-30-52(50)63(54)45-26-20-39(21-27-45)41-22-31-57-48(34-41)46-18-14-15-19-56(46)65-57/h11-37H,1-10H3
InChIKey	OZGKHVBFTGOIRO-UHFFFAOYSA-N
XLogP	15.20
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.95
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene (CID 170723314) is 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1.

What is the InChIKey of 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is OZGKHVBFTGOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O/c1-38-32-54-58-55(33-38)64(51-29-24-42(59(2,3)4)35-47(51)40-16-12-11-13-17-40)53-37-44(61(8,9)10)23-28-49(53)62(58)50-36-43(60(5,6)7)25-30-52(50)63(54)45-26-20-39(21-27-45)41-22-31-57-48(34-41)46-18-14-15-19-56(46)65-57/h11-37H,1-10H3.

What are the key properties of 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 844.95 g/mol, XLogP of 15.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170723314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).