11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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

11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 176635177) has the molecular formula C61H65BN2 and a molecular weight of 837.02 g/mol. Its IUPAC name is 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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	11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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	176635177
Molecular Formula	C61H65BN2
Molecular Weight	837.02 g/mol
Exact Mass	836.52
IUPAC Name	11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4ccc(C(C)(C)C)cc4N(c4cccc5c4C(C)(C)c4cc(C(C)(C)C)ccc4-5)c4cc(C(C)(C)C)cc2c43)cc1
InChI	InChI=1S/C61H65BN2/c1-57(2,3)40-24-28-44(29-25-40)63-50-32-23-39(38-19-16-15-17-20-38)33-49(50)62-48-31-27-42(59(7,8)9)35-52(48)64(54-37-43(60(10,11)12)36-53(63)56(54)62)51-22-18-21-46-45-30-26-41(58(4,5)6)34-47(45)61(13,14)55(46)51/h15-37H,1-14H3
InChIKey	PIBSVINRBNAVCY-UHFFFAOYSA-N
XLogP	14.93
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	14.93
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 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 176635177) is 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4ccc(C(C)(C)C)cc4N(c4cccc5c4C(C)(C)c4cc(C(C)(C)C)ccc4-5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 PIBSVINRBNAVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65BN2/c1-57(2,3)40-24-28-44(29-25-40)63-50-32-23-39(38-19-16-15-17-20-38)33-49(50)62-48-31-27-42(59(7,8)9)35-52(48)64(54-37-43(60(10,11)12)36-53(63)56(54)62)51-22-18-21-46-45-30-26-41(58(4,5)6)34-47(45)61(13,14)55(46)51/h15-37H,1-14H3.

What are the key properties of 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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?

11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 837.02 g/mol, XLogP of 14.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-14-(7-tert-butyl-9,9-dimethylfluoren-1-yl)-8-(4-tert-butylphenyl)-4-phenyl-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 176635177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).