11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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

11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 160815094) has the molecular formula C59H75BN2 and a molecular weight of 823.07 g/mol. Its IUPAC name is 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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	11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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	160815094
Molecular Formula	C59H75BN2
Molecular Weight	823.07 g/mol
Exact Mass	822.60
IUPAC Name	11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C5C6CC5C6)cc2c43)cc(C(C)(C)C)c1
InChI	InChI=1S/C59H75BN2/c1-54(2,3)38-19-21-46-48(33-38)61(44-29-40(56(7,8)9)27-41(30-44)57(10,11)12)50-25-37(52-35-23-36(52)24-35)26-51-53(50)60(46)47-22-20-39(55(4,5)6)34-49(47)62(51)45-31-42(58(13,14)15)28-43(32-45)59(16,17)18/h19-22,25-36,52H,23-24H2,1-18H3
InChIKey	PGKXAUDMZWZCEA-UHFFFAOYSA-N
XLogP	14.68
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.07
LogP ≤ 5	14.68
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-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 160815094) is 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C5C6CC5C6)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 PGKXAUDMZWZCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75BN2/c1-54(2,3)38-19-21-46-48(33-38)61(44-29-40(56(7,8)9)27-41(30-44)57(10,11)12)50-25-37(52-35-23-36(52)24-35)26-51-53(50)60(46)47-22-20-39(55(4,5)6)34-49(47)62(51)45-31-42(58(13,14)15)28-43(32-45)59(16,17)18/h19-22,25-36,52H,23-24H2,1-18H3.

What are the key properties of 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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?

11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 823.07 g/mol, XLogP of 14.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 160815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).