5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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

C66H43BN4 — CID 155702300

IUPAC5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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
SMILESc1ccc(-c2cccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)c2)cc1
InChIInChI=1S/C66H43BN4/c1-3-18-44(19-4-1)46-22-15-24-48(40-46)70-62-34-17-35-63-66(62)67(56-38-36-50(42-64(56)70)68-58-30-11-7-26-52(58)53-27-8-12-31-59(53)68)57-39-37-51(69-60-32-13-9-28-54(60)55-29-10-14-33-61(55)69)43-65(57)71(63)49-25-16-23-47(41-49)45-20-5-2-6-21-45/h1-43H
InChIKeyLBHDDESDSLYIOE-UHFFFAOYSA-N
MW902.91 g/mol
LogP15.30
Rot. Bonds6

About 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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

5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 (PubChem CID 155702300) has the molecular formula C66H43BN4 and a molecular weight of 902.91 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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.

Molecular Properties

Compound Name5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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
PubChem CID155702300
Molecular FormulaC66H43BN4
Molecular Weight902.91 g/mol
Exact Mass902.36
IUPAC Name5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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
SMILESc1ccc(-c2cccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)c2)cc1
InChIInChI=1S/C66H43BN4/c1-3-18-44(19-4-1)46-22-15-24-48(40-46)70-62-34-17-35-63-66(62)67(56-38-36-50(42-64(56)70)68-58-30-11-7-26-52(58)53-27-8-12-31-59(53)68)57-39-37-51(69-60-32-13-9-28-54(60)55-29-10-14-33-61(55)69)43-65(57)71(63)49-25-16-23-47(41-49)45-20-5-2-6-21-45/h1-43H
InChIKeyLBHDDESDSLYIOE-UHFFFAOYSA-N
XLogP15.30
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 with MolForge

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Related Compounds

24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene
CID 170684077
24-carbazol-9-yl-6-(2,6-diphenylphenyl)-15-(3-phenylphenyl)-21-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 170683991
29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
CID 168843279
5-carbazol-9-yl-8-[3-(3,5-ditert-butylphenyl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 167401575
[3-[11-carbazol-9-yl-17-phenyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783903
[3-[11-carbazol-9-yl-5-phenyl-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783969
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
8,14-bis[2-(3,5-diphenylphenyl)phenyl]-5,17-bis(1-phenylcarbazol-9-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 177115285
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
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
10-(17-carbazol-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(21),10,12,15(20),16,18-nonaen-4-yl)-5,5-diphenylphenothiazine
CID 174130737
[3-[11-carbazol-9-yl-3-phenyl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
CID 168783683

Frequently Asked Questions

What is the IUPAC name of 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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?
The IUPAC name of 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 155702300) is 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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.
What is the SMILES notation for 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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?
The canonical SMILES for 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 is c1ccc(-c2cccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)c2)cc1.
What is the InChIKey of 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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?
The InChIKey is LBHDDESDSLYIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43BN4/c1-3-18-44(19-4-1)46-22-15-24-48(40-46)70-62-34-17-35-63-66(62)67(56-38-36-50(42-64(56)70)68-58-30-11-7-26-52(58)53-27-8-12-31-59(53)68)57-39-37-51(69-60-32-13-9-28-54(60)55-29-10-14-33-61(55)69)43-65(57)71(63)49-25-16-23-47(41-49)45-20-5-2-6-21-45/h1-43H.
What are the key properties of 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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?
5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 has a molecular weight of 902.91 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-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 is sourced from PubChem (CID 155702300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).