8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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 171399781) has the molecular formula C106H88BN3O2 and a molecular weight of 1446.70 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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	171399781
Molecular Formula	C106H88BN3O2
Molecular Weight	1446.70 g/mol
Exact Mass	1445.70
IUPAC Name	8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4cccc5oc6ccccc6c45)cc3B3c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1
InChI	InChI=1S/C106H88BN3O2/c1-103(2,3)71-33-21-29-65(57-71)78-43-25-44-79(66-30-22-34-72(58-66)104(4,5)6)101(78)109-90-55-53-69(76-41-27-51-96-98(76)84-39-15-19-49-94(84)111-96)61-86(90)107-87-62-70(77-42-28-52-97-99(77)85-40-16-20-50-95(85)112-97)54-56-91(87)110(93-64-75(63-92(109)100(93)107)108-88-47-17-13-37-82(88)83-38-14-18-48-89(83)108)102-80(67-31-23-35-73(59-67)105(7,8)9)45-26-46-81(102)68-32-24-36-74(60-68)106(10,11)12/h13-64H,1-12H3
InChIKey	YVBRBLSQDBPEAV-UHFFFAOYSA-N
XLogP	27.86
TPSA	37.69 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.70
LogP ≤ 5	27.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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 171399781) is 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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(-c2cccc(-c3cccc(C(C)(C)C)c3)c2N2c3ccc(-c4cccc5oc6ccccc6c45)cc3B3c4cc(-c5cccc6oc7ccccc7c56)ccc4N(c4c(-c5cccc(C(C)(C)C)c5)cccc4-c4cccc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1.

What is the InChIKey of 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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 YVBRBLSQDBPEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H88BN3O2/c1-103(2,3)71-33-21-29-65(57-71)78-43-25-44-79(66-30-22-34-72(58-66)104(4,5)6)101(78)109-90-55-53-69(76-41-27-51-96-98(76)84-39-15-19-49-94(84)111-96)61-86(90)107-87-62-70(77-42-28-52-97-99(77)85-40-16-20-50-95(85)112-97)54-56-91(87)110(93-64-75(63-92(109)100(93)107)108-88-47-17-13-37-82(88)83-38-14-18-48-89(83)108)102-80(67-31-23-35-73(59-67)105(7,8)9)45-26-46-81(102)68-32-24-36-74(60-68)106(10,11)12/h13-64H,1-12H3.

What are the key properties of 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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 1446.70 g/mol, XLogP of 27.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(3-tert-butylphenyl)phenyl]-11-carbazol-9-yl-4,18-di(dibenzofuran-1-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 171399781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).