3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

About 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 153317224) has the molecular formula C54H33BN2O2 and a molecular weight of 752.68 g/mol. Its IUPAC name is 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name	3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID	153317224
Molecular Formula	C54H33BN2O2
Molecular Weight	752.68 g/mol
Exact Mass	752.26
IUPAC Name	3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILES	c1ccc(N2c3cccc(-c4cccc5c4oc4ccccc45)c3B3c4c(-c5cccc6c5oc5ccccc56)cccc4N(c4ccccc4)c4cccc2c43)cc1
InChI	InChI=1S/C54H33BN2O2/c1-3-16-34(17-4-1)56-44-28-13-22-38(42-26-11-24-40-36-20-7-9-32-48(36)58-53(40)42)50(44)55-51-39(43-27-12-25-41-37-21-8-10-33-49(37)59-54(41)43)23-14-29-45(51)57(35-18-5-2-6-19-35)47-31-15-30-46(56)52(47)55/h1-33H
InChIKey	HDGLTOZWUZWWES-UHFFFAOYSA-N
XLogP	12.90
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.68
LogP ≤ 5	12.90
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 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 153317224) is 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(N2c3cccc(-c4cccc5c4oc4ccccc45)c3B3c4c(-c5cccc6c5oc5ccccc56)cccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is HDGLTOZWUZWWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN2O2/c1-3-16-34(17-4-1)56-44-28-13-22-38(42-26-11-24-40-36-20-7-9-32-48(36)58-53(40)42)50(44)55-51-39(43-27-12-25-41-37-21-8-10-33-49(37)59-54(41)43)23-14-29-45(51)57(35-18-5-2-6-19-35)47-31-15-30-46(56)52(47)55/h1-33H.

What are the key properties of 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 752.68 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153317224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).