4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C66H41BN4S — CID 156624975

IUPAC4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C66H41BN4S/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53/h1-41H
InChIKeyAATOUVLWLYMZDH-UHFFFAOYSA-N
MW932.96 g/mol
LogP16.00
Rot. Bonds5

About 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156624975) has the molecular formula C66H41BN4S and a molecular weight of 932.96 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID156624975
Molecular FormulaC66H41BN4S
Molecular Weight932.96 g/mol
Exact Mass932.31
IUPAC Name4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1
InChIInChI=1S/C66H41BN4S/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53/h1-41H
InChIKeyAATOUVLWLYMZDH-UHFFFAOYSA-N
XLogP16.00
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.96
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164936300
4-carbazol-9-yl-8,14-diphenyl-11-(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),15,17,19-nonaene
CID 166005853
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
5,17-di(carbazol-9-yl)-8,14-bis[2-(2-carbazol-9-ylphenyl)phenyl]-11-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 176827464
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-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 170723688
4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-diphenylphenyl)-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 174292784
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]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 176628210
11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-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 171399715
4-(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317527
5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)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 177074818

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156624975) is 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(-c5cccc6c5sc5ccccc56)cc2c43)cc1.
What is the InChIKey of 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is AATOUVLWLYMZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BN4S/c1-2-17-43(18-3-1)69-60-31-14-9-26-54(60)67-55-41-46(71-58-29-12-6-21-50(58)51-22-7-13-30-59(51)71)37-38-61(55)70(45-35-33-44(34-36-45)68-56-27-10-4-19-48(56)49-20-5-11-28-57(49)68)63-40-42(39-62(69)65(63)67)47-24-16-25-53-52-23-8-15-32-64(52)72-66(47)53/h1-41H.
What are the key properties of 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 932.96 g/mol, XLogP of 16.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-dibenzothiophen-4-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156624975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).