8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 165152726) has the molecular formula C57H59BN2 and a molecular weight of 782.92 g/mol. Its IUPAC name is 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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	165152726
Molecular Formula	C57H59BN2
Molecular Weight	782.92 g/mol
Exact Mass	782.48
IUPAC Name	8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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	Cc1cc(C)c(-c2ccc3c(c2)N(c2cccc(C(C)(C)C)c2)c2cc(C)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2N4c2cccc(C(C)(C)C)c2)c(C)c1
InChI	InChI=1S/C57H59BN2/c1-34-24-37(4)53(38(5)25-34)41-20-22-47-49(30-41)59(45-18-14-16-43(32-45)56(8,9)10)51-28-36(3)29-52-55(51)58(47)48-23-21-42(54-39(6)26-35(2)27-40(54)7)31-50(48)60(52)46-19-15-17-44(33-46)57(11,12)13/h14-33H,1-13H3
InChIKey	YAGWNXORLCDLLS-UHFFFAOYSA-N
XLogP	13.86
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	13.86
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 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 165152726) is 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2ccc3c(c2)N(c2cccc(C(C)(C)C)c2)c2cc(C)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2N4c2cccc(C(C)(C)C)c2)c(C)c1.

What is the InChIKey of 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 YAGWNXORLCDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2/c1-34-24-37(4)53(38(5)25-34)41-20-22-47-49(30-41)59(45-18-14-16-43(32-45)56(8,9)10)51-28-36(3)29-52-55(51)58(47)48-23-21-42(54-39(6)26-35(2)27-40(54)7)31-50(48)60(52)46-19-15-17-44(33-46)57(11,12)13/h14-33H,1-13H3.

What are the key properties of 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 782.92 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3-tert-butylphenyl)-11-methyl-5,17-bis(2,4,6-trimethylphenyl)-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 165152726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).