8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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

C104H94BN3O — CID 168725876

IUPAC8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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
SMILESCC(C)(C)c1cc(-c2ccc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc3c54)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C104H94BN3O/c1-100(2,3)75-51-72(52-76(61-75)101(4,5)6)65-39-45-81(46-40-65)107-92-58-71(73-53-77(102(7,8)9)62-78(54-73)103(10,11)12)42-48-88(92)105-89-47-41-70(68-44-50-97-87(56-68)83-36-26-28-38-96(83)109-97)57-93(89)108(99-84(66-29-19-16-20-30-66)63-79(104(13,14)15)64-85(99)67-31-21-17-22-32-67)95-60-74(59-94(107)98(95)105)69-43-49-91-86(55-69)82-35-25-27-37-90(82)106(91)80-33-23-18-24-34-80/h16-64H,1-15H3
InChIKeyAIAZTTPRUAMINJ-UHFFFAOYSA-N
MW1412.73 g/mol
LogP27.26
Rot. Bonds9

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 168725876) has the molecular formula C104H94BN3O and a molecular weight of 1412.73 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 Name8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 CID168725876
Molecular FormulaC104H94BN3O
Molecular Weight1412.73 g/mol
Exact Mass1411.75
IUPAC Name8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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
SMILESCC(C)(C)c1cc(-c2ccc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc3c54)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C104H94BN3O/c1-100(2,3)75-51-72(52-76(61-75)101(4,5)6)65-39-45-81(46-40-65)107-92-58-71(73-53-77(102(7,8)9)62-78(54-73)103(10,11)12)42-48-88(92)105-89-47-41-70(68-44-50-97-87(56-68)83-36-26-28-38-96(83)109-97)57-93(89)108(99-84(66-29-19-16-20-30-66)63-79(104(13,14)15)64-85(99)67-31-21-17-22-32-67)95-60-74(59-94(107)98(95)105)69-43-49-91-86(55-69)82-35-25-27-37-90(82)106(91)80-33-23-18-24-34-80/h16-64H,1-15H3
InChIKeyAIAZTTPRUAMINJ-UHFFFAOYSA-N
XLogP27.26
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001412.73
LogP ≤ 527.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 with MolForge

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Related Compounds

11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 174061481
11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 168725752
5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 169283443
5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725848
24-carbazol-9-yl-18-dibenzofuran-2-yl-15,21-bis(2,6-diphenylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 176815103
8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 164936353
11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-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 177093178
15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
CID 169042304
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-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 168725892
5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-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 164936332
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176628057
5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093199

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 168725876) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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)c1cc(-c2ccc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6ccc7oc8ccccc8c7c6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc3c54)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 AIAZTTPRUAMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H94BN3O/c1-100(2,3)75-51-72(52-76(61-75)101(4,5)6)65-39-45-81(46-40-65)107-92-58-71(73-53-77(102(7,8)9)62-78(54-73)103(10,11)12)42-48-88(92)105-89-47-41-70(68-44-50-97-87(56-68)83-36-26-28-38-96(83)109-97)57-93(89)108(99-84(66-29-19-16-20-30-66)63-79(104(13,14)15)64-85(99)67-31-21-17-22-32-67)95-60-74(59-94(107)98(95)105)69-43-49-91-86(55-69)82-35-25-27-37-90(82)106(91)80-33-23-18-24-34-80/h16-64H,1-15H3.
What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 1412.73 g/mol, XLogP of 27.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(9-phenylcarbazol-3-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 168725876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).