17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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

17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 176635292) has the molecular formula C61H47BN2O and a molecular weight of 834.87 g/mol. Its IUPAC name is 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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	17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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	176635292
Molecular Formula	C61H47BN2O
Molecular Weight	834.87 g/mol
Exact Mass	834.38
IUPAC Name	17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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	CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cccc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChI	InChI=1S/C61H47BN2O/c1-60(2,3)41-28-33-51-56(36-41)63(42-29-25-39(26-30-42)44-19-13-20-48-47-18-10-12-24-57(47)65-59(44)48)54-22-14-23-55-58(54)62(51)52-35-40(38-15-7-6-8-16-38)27-34-53(52)64(55)43-31-32-46-45-17-9-11-21-49(45)61(4,5)50(46)37-43/h6-37H,1-5H3
InChIKey	KWXGNACVICASAF-UHFFFAOYSA-N
XLogP	14.61
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.87
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 176635292) is 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3cccc4c3oc3ccccc34)cc1)c1cccc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 KWXGNACVICASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47BN2O/c1-60(2,3)41-28-33-51-56(36-41)63(42-29-25-39(26-30-42)44-19-13-20-48-47-18-10-12-24-57(47)65-59(44)48)54-22-14-23-55-58(54)62(51)52-35-40(38-15-7-6-8-16-38)27-34-53(52)64(55)43-31-32-46-45-17-9-11-21-49(45)61(4,5)50(46)37-43/h6-37H,1-5H3.

What are the key properties of 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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?

17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 834.87 g/mol, XLogP of 14.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-(4-dibenzofuran-4-ylphenyl)-8-(9,9-dimethylfluoren-2-yl)-4-phenyl-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 176635292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).