4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 174292868) has the molecular formula C60H53BN2OS and a molecular weight of 860.98 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	174292868
Molecular Formula	C60H53BN2OS
Molecular Weight	860.98 g/mol
Exact Mass	860.40
IUPAC Name	4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)oc3ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChI	InChI=1S/C60H53BN2OS/c1-58(2,3)37-24-30-49-48(31-37)61-47-29-23-38(59(4,5)6)32-50(47)63(41-27-28-44-43-15-10-12-19-53(43)64-54(44)35-41)52-34-39(60(7,8)9)33-51(56(52)61)62(49)40-25-21-36(22-26-40)42-17-14-18-46-45-16-11-13-20-55(45)65-57(42)46/h10-35H,1-9H3
InChIKey	YQGPOKOFEMEQPO-UHFFFAOYSA-N
XLogP	15.60
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	15.60
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 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 174292868) is 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3ccc4c(c3)oc3ccccc34)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is YQGPOKOFEMEQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53BN2OS/c1-58(2,3)37-24-30-49-48(31-37)61-47-29-23-38(59(4,5)6)32-50(47)63(41-27-28-44-43-15-10-12-19-53(43)64-54(44)35-41)52-34-39(60(7,8)9)33-51(56(52)61)62(49)40-25-21-36(22-26-40)42-17-14-18-46-45-16-11-13-20-55(45)65-57(42)46/h10-35H,1-9H3.

What are the key properties of 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 860.98 g/mol, XLogP of 15.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 174292868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).