3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

About 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167381299) has the molecular formula C60H41BN2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID	167381299
Molecular Formula	C60H41BN2
Molecular Weight	800.81 g/mol
Exact Mass	800.34
IUPAC Name	3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILES	c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1
InChI	InChI=1S/C60H41BN2/c1-6-19-42(20-7-1)45-33-36-50(37-34-45)62-56-39-48(43-21-8-2-9-22-43)35-38-53(56)61-59-52(47-27-14-5-15-28-47)30-18-32-55(59)63(54-31-17-16-29-51(54)46-25-12-4-13-26-46)58-41-49(40-57(62)60(58)61)44-23-10-3-11-24-44/h1-41H
InChIKey	FQSDMMRHDXDKMM-UHFFFAOYSA-N
XLogP	14.10
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.81
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 167381299) is 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1.

What is the InChIKey of 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is FQSDMMRHDXDKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2/c1-6-19-42(20-7-1)45-33-36-50(37-34-45)62-56-39-48(43-21-8-2-9-22-43)35-38-53(56)61-59-52(47-27-14-5-15-28-47)30-18-32-55(59)63(54-31-17-16-29-51(54)46-25-12-4-13-26-46)58-41-49(40-57(62)60(58)61)44-23-10-3-11-24-44/h1-41H.

What are the key properties of 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 800.81 g/mol, XLogP of 14.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).