8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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

8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 165048438) has the molecular formula C54H35BN2O and a molecular weight of 738.70 g/mol. Its IUPAC name is 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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	8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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	165048438
Molecular Formula	C54H35BN2O
Molecular Weight	738.70 g/mol
Exact Mass	738.28
IUPAC Name	8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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(-c2ccccc2-c2cccc3c2oc2c(-c4ccccc4N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cccc23)cc1
InChI	InChI=1S/C54H35BN2O/c1-3-18-36(19-4-1)38-22-7-8-23-39(38)41-25-15-27-43-44-28-16-26-42(54(44)58-53(41)43)40-24-9-12-31-47(40)57-49-33-14-11-30-46(49)55-45-29-10-13-32-48(45)56(37-20-5-2-6-21-37)50-34-17-35-51(57)52(50)55/h1-35H
InChIKey	CSLMUKSSTKHJHG-UHFFFAOYSA-N
XLogP	12.67
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	12.67
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 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 165048438) is 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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(-c2ccccc2-c2cccc3c2oc2c(-c4ccccc4N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cccc23)cc1.

What is the InChIKey of 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 CSLMUKSSTKHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2O/c1-3-18-36(19-4-1)38-22-7-8-23-39(38)41-25-15-27-43-44-28-16-26-42(54(44)58-53(41)43)40-24-9-12-31-47(40)57-49-33-14-11-30-46(49)55-45-29-10-13-32-48(45)56(37-20-5-2-6-21-37)50-34-17-35-51(57)52(50)55/h1-35H.

What are the key properties of 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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?

8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 738.70 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-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 165048438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).