11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156624928) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	156624928
Molecular Formula	C52H41BN2
Molecular Weight	704.73 g/mol
Exact Mass	704.34
IUPAC Name	11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	CC(C)(C)c1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3c1ccccc1N2c1ccccc1
InChI	InChI=1S/C52H41BN2/c1-52(2,3)42-34-49-51-50(35-42)55(44-31-40(37-20-10-5-11-21-37)30-41(32-44)38-22-12-6-13-23-38)48-33-39(36-18-8-4-9-19-36)28-29-46(48)53(51)45-26-16-17-27-47(45)54(49)43-24-14-7-15-25-43/h4-35H,1-3H3
InChIKey	NNNQTOCXWDTPBC-UHFFFAOYSA-N
XLogP	12.07
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	12.07
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 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156624928) is 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is NNNQTOCXWDTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2/c1-52(2,3)42-34-49-51-50(35-42)55(44-31-40(37-20-10-5-11-21-37)30-41(32-44)38-22-12-6-13-23-38)48-33-39(36-18-8-4-9-19-36)28-29-46(48)53(51)45-26-16-17-27-47(45)54(49)43-24-14-7-15-25-43/h4-35H,1-3H3.

What are the key properties of 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 704.73 g/mol, XLogP of 12.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156624928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).