2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole

About 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole

2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole (PubChem CID 157145803) has the molecular formula C46H35BN4S and a molecular weight of 686.69 g/mol. Its IUPAC name is 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name	2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole
PubChem CID	157145803
Molecular Formula	C46H35BN4S
Molecular Weight	686.69 g/mol
Exact Mass	686.27
IUPAC Name	2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole
SMILES	CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5s4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1
InChI	InChI=1S/C46H35BN4S/c1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33/h4-29H,1-3H3
InChIKey	WDSJNAORXXOPPU-UHFFFAOYSA-N
XLogP	10.41
TPSA	32.26 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole?

The IUPAC name of 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole (CID 157145803) is 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole?

The canonical SMILES for 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4nc5ccccc5s4)cc1B3c1cc(-c3ccccn3)ccc1N2c1ccccc1.

What is the InChIKey of 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole?

The InChIKey is WDSJNAORXXOPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BN4S/c1-46(2,3)32-28-41-44-42(29-32)51(34-16-8-5-9-17-34)40-24-22-31(45-49-38-19-10-11-20-43(38)52-45)27-36(40)47(44)35-26-30(37-18-12-13-25-48-37)21-23-39(35)50(41)33-14-6-4-7-15-33/h4-29H,1-3H3.

What are the key properties of 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole?

2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole has a molecular weight of 686.69 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11-tert-butyl-8,14-diphenyl-18-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 157145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).