5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene

About 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene

5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene (PubChem CID 174292878) has the molecular formula C57H47BN2OS and a molecular weight of 818.90 g/mol. Its IUPAC name is 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene.

Molecular Properties

Compound Name	5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene
PubChem CID	174292878
Molecular Formula	C57H47BN2OS
Molecular Weight	818.90 g/mol
Exact Mass	818.35
IUPAC Name	5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene
SMILES	Cc1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChI	InChI=1S/C57H47BN2OS/c1-34-29-49-54-50(30-34)60(39-25-26-42-41-13-8-10-17-51(41)61-52(42)33-39)48-32-37(57(5,6)7)22-28-46(48)58(54)45-27-21-36(56(2,3)4)31-47(45)59(49)38-23-19-35(20-24-38)40-15-12-16-44-43-14-9-11-18-53(43)62-55(40)44/h8-33H,1-7H3
InChIKey	ANXOMXDXEZMDHR-UHFFFAOYSA-N
XLogP	14.61
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.90
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene?

The IUPAC name of 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene (CID 174292878) is 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene.

What is the SMILES notation for 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene?

The canonical SMILES for 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1cc(C(C)(C)C)ccc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene?

The InChIKey is ANXOMXDXEZMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47BN2OS/c1-34-29-49-54-50(30-34)60(39-25-26-42-41-13-8-10-17-51(41)61-52(42)33-39)48-32-37(57(5,6)7)22-28-46(48)58(54)45-27-21-36(56(2,3)4)31-47(45)59(49)38-23-19-35(20-24-38)40-15-12-16-44-43-14-9-11-18-53(43)62-55(40)44/h8-33H,1-7H3.

What are the key properties of 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene?

5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene has a molecular weight of 818.90 g/mol, XLogP of 14.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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-nonaene is sourced from PubChem (CID 174292878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).