5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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

5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 176635638) has the molecular formula C66H59BBr2N2 and a molecular weight of 1050.83 g/mol. Its IUPAC name is 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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	5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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	176635638
Molecular Formula	C66H59BBr2N2
Molecular Weight	1050.83 g/mol
Exact Mass	1048.31
IUPAC Name	5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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(Br)ccc3B3c4ccc(Br)cc4N(c4ccc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1
InChI	InChI=1S/C66H59BBr2N2/c1-64(2,3)48-26-32-57(53(36-48)46-24-16-22-44(34-46)42-18-12-10-13-19-42)70-59-40-51(68)28-30-55(59)67-56-31-29-52(69)41-60(56)71(62-39-50(66(7,8)9)38-61(70)63(62)67)58-33-27-49(65(4,5)6)37-54(58)47-25-17-23-45(35-47)43-20-14-11-15-21-43/h10-41H,1-9H3
InChIKey	KDYFBDUUNSZXOF-UHFFFAOYSA-N
XLogP	17.85
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.83
LogP ≤ 5	17.85
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 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 176635638) is 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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(Br)ccc3B3c4ccc(Br)cc4N(c4ccc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 KDYFBDUUNSZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BBr2N2/c1-64(2,3)48-26-32-57(53(36-48)46-24-16-22-44(34-46)42-18-12-10-13-19-42)70-59-40-51(68)28-30-55(59)67-56-31-29-52(69)41-60(56)71(62-39-50(66(7,8)9)38-61(70)63(62)67)58-33-27-49(65(4,5)6)37-54(58)47-25-17-23-45(35-47)43-20-14-11-15-21-43/h10-41H,1-9H3.

What are the key properties of 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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?

5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 1050.83 g/mol, XLogP of 17.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dibromo-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-phenylphenyl)phenyl]-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 176635638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).