8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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

8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 170672185) has the molecular formula C44H53BN2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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	8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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	170672185
Molecular Formula	C44H53BN2
Molecular Weight	620.73 g/mol
Exact Mass	620.43
IUPAC Name	8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1
InChI	InChI=1S/C44H53BN2/c1-27-20-39-41-40(21-27)47(37-23-28-14-15-29(37)22-28)36-19-17-31(43(5,6)7)25-35(36)45(41)34-18-16-32(44(8,9)10)26-38(34)46(39)33-13-11-12-30(24-33)42(2,3)4/h11-13,16-21,24-26,28-29,37H,14-15,22-23H2,1-10H3
InChIKey	ONYVBSXECLJFQU-UHFFFAOYSA-N
XLogP	9.83
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	9.83
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 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 170672185) is 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 ONYVBSXECLJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53BN2/c1-27-20-39-41-40(21-27)47(37-23-28-14-15-29(37)22-28)36-19-17-31(43(5,6)7)25-35(36)45(41)34-18-16-32(44(8,9)10)26-38(34)46(39)33-13-11-12-30(24-33)42(2,3)4/h11-13,16-21,24-26,28-29,37H,14-15,22-23H2,1-10H3.

What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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?

8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 620.73 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-tert-butylphenyl)-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 170672185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).