8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

About 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 167399270) has the molecular formula C48H41BN2 and a molecular weight of 656.68 g/mol. Its IUPAC name is 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name	8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
PubChem CID	167399270
Molecular Formula	C48H41BN2
Molecular Weight	656.68 g/mol
Exact Mass	656.34
IUPAC Name	8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILES	CC(C)(c1ccccc1)c1ccc2c(c1)N(c1ccccc1)c1ccc(C(C)(C)c3ccccc3)c3c1B2c1ccccc1N3c1ccccc1
InChI	InChI=1S/C48H41BN2/c1-47(2,34-19-9-5-10-20-34)36-29-31-41-44(33-36)50(37-23-13-7-14-24-37)43-32-30-39(48(3,4)35-21-11-6-12-22-35)46-45(43)49(41)40-27-17-18-28-42(40)51(46)38-25-15-8-16-26-38/h5-33H,1-4H3
InChIKey	VXLBMAZROUEQQV-UHFFFAOYSA-N
XLogP	10.42
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	10.42
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 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 167399270) is 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is CC(C)(c1ccccc1)c1ccc2c(c1)N(c1ccccc1)c1ccc(C(C)(C)c3ccccc3)c3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is VXLBMAZROUEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2/c1-47(2,34-19-9-5-10-20-34)36-29-31-41-44(33-36)50(37-23-13-7-14-24-37)43-32-30-39(48(3,4)35-21-11-6-12-22-35)46-45(43)49(41)40-27-17-18-28-42(40)51(46)38-25-15-8-16-26-38/h5-33H,1-4H3.

What are the key properties of 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 656.68 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-5,12-bis(2-phenylpropan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 167399270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).