4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile

C67H39BBrN3O2 — CID 169031126

IUPAC4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)Oc3cc(-c5ccccc5)cc5c3B4c3ccc(-c4cc(Br)ccc4-n4c6ccccc6c6ccccc64)cc3O5)c2)cc1
InChIInChI=1S/C67H39BBrN3O2/c69-48-29-33-62(72-59-20-10-6-16-51(59)52-17-7-11-21-60(52)72)54(39-48)46-27-31-56-64(36-46)74-66-38-47(42-12-2-1-3-13-42)37-65-67(66)68(56)55-30-26-45(35-63(55)73-65)53-34-44(43-24-22-41(40-70)23-25-43)28-32-61(53)71-57-18-8-4-14-49(57)50-15-5-9-19-58(50)71/h1-39H
InChIKeyJAMGQTHEEYPSSI-UHFFFAOYSA-N
MW1008.78 g/mol
LogP15.91
Rot. Bonds6

About 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile

4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile (PubChem CID 169031126) has the molecular formula C67H39BBrN3O2 and a molecular weight of 1008.78 g/mol. Its IUPAC name is 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile
PubChem CID169031126
Molecular FormulaC67H39BBrN3O2
Molecular Weight1008.78 g/mol
Exact Mass1007.23
IUPAC Name4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)Oc3cc(-c5ccccc5)cc5c3B4c3ccc(-c4cc(Br)ccc4-n4c6ccccc6c6ccccc64)cc3O5)c2)cc1
InChIInChI=1S/C67H39BBrN3O2/c69-48-29-33-62(72-59-20-10-6-16-51(59)52-17-7-11-21-60(52)72)54(39-48)46-27-31-56-64(36-46)74-66-38-47(42-12-2-1-3-13-42)37-65-67(66)68(56)55-30-26-45(35-63(55)73-65)53-34-44(43-24-22-41(40-70)23-25-43)28-32-61(53)71-57-18-8-4-14-49(57)50-15-5-9-19-58(50)71/h1-39H
InChIKeyJAMGQTHEEYPSSI-UHFFFAOYSA-N
XLogP15.91
TPSA52.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.78
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile with MolForge

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Related Compounds

3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-yl]-4-carbazol-9-ylbenzonitrile
CID 169027340
4-(3-bromocarbazol-9-yl)-3-phenylbenzonitrile
CID 130440793
4-[3-[5,17-bis(2-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]phenyl]benzonitrile
CID 163914718
9-(17-carbazol-9-yl-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)carbazole
CID 163701316
4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile
CID 155637393
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
4-[9-[2-[3-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 162500780
5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 169015172
9-[4-[5,17-bis(2-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]phenyl]carbazole
CID 146861203
4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 162088321
5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142577639
3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-4-carbazol-9-ylbenzonitrile
CID 169027349

Frequently Asked Questions

What is the IUPAC name of 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile?
The IUPAC name of 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile (CID 169031126) is 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile?
The canonical SMILES for 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-c3ccc4c(c3)Oc3cc(-c5ccccc5)cc5c3B4c3ccc(-c4cc(Br)ccc4-n4c6ccccc6c6ccccc64)cc3O5)c2)cc1.
What is the InChIKey of 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile?
The InChIKey is JAMGQTHEEYPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H39BBrN3O2/c69-48-29-33-62(72-59-20-10-6-16-51(59)52-17-7-11-21-60(52)72)54(39-48)46-27-31-56-64(36-46)74-66-38-47(42-12-2-1-3-13-42)37-65-67(66)68(56)55-30-26-45(35-63(55)73-65)53-34-44(43-24-22-41(40-70)23-25-43)28-32-61(53)71-57-18-8-4-14-49(57)50-15-5-9-19-58(50)71/h1-39H.
What are the key properties of 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile?
4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile has a molecular weight of 1008.78 g/mol, XLogP of 15.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-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-5-yl]-4-carbazol-9-ylphenyl]benzonitrile is sourced from PubChem (CID 169031126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).