5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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

5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267) has the molecular formula C68H53BN2O2 and a molecular weight of 941.00 g/mol. Its IUPAC name is 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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	5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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	174292267
Molecular Formula	C68H53BN2O2
Molecular Weight	941.00 g/mol
Exact Mass	940.42
IUPAC Name	5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChI	InChI=1S/C68H53BN2O2/c1-67(2,3)46-30-36-56-58(40-46)70(48-32-26-43(27-33-48)50-20-14-22-54-52-18-10-12-24-62(52)72-65(50)54)60-38-45(42-16-8-7-9-17-42)39-61-64(60)69(56)57-37-31-47(68(4,5)6)41-59(57)71(61)49-34-28-44(29-35-49)51-21-15-23-55-53-19-11-13-25-63(53)73-66(51)55/h7-41H,1-6H3
InChIKey	DMLILYDWUOURRL-UHFFFAOYSA-N
XLogP	17.16
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.00
LogP ≤ 5	17.16
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 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267) is 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 DMLILYDWUOURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2O2/c1-67(2,3)46-30-36-56-58(40-46)70(48-32-26-43(27-33-48)50-20-14-22-54-52-18-10-12-24-62(52)72-65(50)54)60-38-45(42-16-8-7-9-17-42)39-61-64(60)69(56)57-37-31-47(68(4,5)6)41-59(57)71(61)49-34-28-44(29-35-49)51-21-15-23-55-53-19-11-13-25-63(53)73-66(51)55/h7-41H,1-6H3.

What are the key properties of 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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?

5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 941.00 g/mol, XLogP of 17.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).