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

About 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

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 (PubChem CID 174292501) has the molecular formula C66H57BN2O2 and a molecular weight of 921.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	174292501
Molecular Formula	C66H57BN2O2
Molecular Weight	921.01 g/mol
Exact Mass	920.45
IUPAC Name	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
SMILES	CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4cccc5oc6ccccc6c45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3oc4ccccc4c23)cc1
InChI	InChI=1S/C66H57BN2O2/c1-64(2,3)42-28-34-53-51(36-42)67-52-37-43(65(4,5)6)29-35-54(52)69(46-32-26-41(27-33-46)48-19-15-23-60-62(48)50-17-11-13-21-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-30-24-40(25-31-45)47-18-14-22-59-61(47)49-16-10-12-20-57(49)70-59/h10-39H,1-9H3
InChIKey	NRKWGYGXRNCAQP-UHFFFAOYSA-N
XLogP	16.79
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4cccc5oc6ccccc6c45)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 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?

The InChIKey is NRKWGYGXRNCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57BN2O2/c1-64(2,3)42-28-34-53-51(36-42)67-52-37-43(65(4,5)6)29-35-54(52)69(46-32-26-41(27-33-46)48-19-15-23-60-62(48)50-17-11-13-21-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-30-24-40(25-31-45)47-18-14-22-59-61(47)49-16-10-12-20-57(49)70-59/h10-39H,1-9H3.

What are the key properties of 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?

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 has a molecular weight of 921.01 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174292501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).