8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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

8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 164941445) has the molecular formula C66H67BN4 and a molecular weight of 927.10 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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	8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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	164941445
Molecular Formula	C66H67BN4
Molecular Weight	927.10 g/mol
Exact Mass	926.55
IUPAC Name	8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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)c1ccc(N2c3cc(C4CCCCC4)ccc3B3c4ccc(C5CCCCC5)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1
InChI	InChI=1S/C66H67BN4/c1-65(2,3)51-29-33-53(34-30-51)70-59-39-48(44-19-11-7-12-20-44)27-37-55(59)67-56-38-28-49(45-21-13-8-14-22-45)40-60(56)71(54-35-31-52(32-36-54)66(4,5)6)62-42-50(41-61(70)63(62)67)58-43-57(46-23-15-9-16-24-46)68-64(69-58)47-25-17-10-18-26-47/h9-10,15-18,23-45H,7-8,11-14,19-22H2,1-6H3
InChIKey	CFRYRTSTBRCHNA-UHFFFAOYSA-N
XLogP	16.25
TPSA	32.26 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	16.25
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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 164941445) is 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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)c1ccc(N2c3cc(C4CCCCC4)ccc3B3c4ccc(C5CCCCC5)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 CFRYRTSTBRCHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN4/c1-65(2,3)51-29-33-53(34-30-51)70-59-39-48(44-19-11-7-12-20-44)27-37-55(59)67-56-38-28-49(45-21-13-8-14-22-45)40-60(56)71(54-35-31-52(32-36-54)66(4,5)6)62-42-50(41-61(70)63(62)67)58-43-57(46-23-15-9-16-24-46)68-64(69-58)47-25-17-10-18-26-47/h9-10,15-18,23-45H,7-8,11-14,19-22H2,1-6H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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?

8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 927.10 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-5,17-dicyclohexyl-11-(2,6-diphenylpyrimidin-4-yl)-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 164941445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).