11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 177074865) has the molecular formula C106H107BN4 and a molecular weight of 1447.86 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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	11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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	177074865
Molecular Formula	C106H107BN4
Molecular Weight	1447.86 g/mol
Exact Mass	1446.86
IUPAC Name	11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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)c1cccc(-c2ccc(-c3c(C(C)(C)C)cccc3C(C)(C)C)cc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5c(C(C)(C)C)cccc5C(C)(C)C)ccc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1
InChI	InChI=1S/C106H107BN4/c1-100(2,3)70-36-30-34-66(58-70)75-54-50-68(97-81(103(10,11)12)42-32-43-82(97)104(13,14)15)60-91(75)110-93-64-73(108-87-46-26-22-38-77(87)78-39-23-27-47-88(78)108)52-56-85(93)107-86-57-53-74(109-89-48-28-24-40-79(89)80-41-25-29-49-90(80)109)65-94(86)111(96-63-72(102(7,8)9)62-95(110)99(96)107)92-61-69(51-55-76(92)67-35-31-37-71(59-67)101(4,5)6)98-83(105(16,17)18)44-33-45-84(98)106(19,20)21/h22-65H,1-21H3
InChIKey	BRNNDCJTTYQTLE-UHFFFAOYSA-N
XLogP	27.71
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.86
LogP ≤ 5	27.71
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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 177074865) is 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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)c1cccc(-c2ccc(-c3c(C(C)(C)C)cccc3C(C)(C)C)cc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5c(C(C)(C)C)cccc5C(C)(C)C)ccc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 BRNNDCJTTYQTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H107BN4/c1-100(2,3)70-36-30-34-66(58-70)75-54-50-68(97-81(103(10,11)12)42-32-43-82(97)104(13,14)15)60-91(75)110-93-64-73(108-87-46-26-22-38-77(87)78-39-23-27-47-88(78)108)52-56-85(93)107-86-57-53-74(109-89-48-28-24-40-79(89)80-41-25-29-49-90(80)109)65-94(86)111(96-63-72(102(7,8)9)62-95(110)99(96)107)92-61-69(51-55-76(92)67-35-31-37-71(59-67)101(4,5)6)98-83(105(16,17)18)44-33-45-84(98)106(19,20)21/h22-65H,1-21H3.

What are the key properties of 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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?

11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 1447.86 g/mol, XLogP of 27.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-5-(2,6-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 177074865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).