2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline

C72H48BN3O — CID 168844628

IUPAC2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-c6ccc(-c7ccccc7N(c7ccccc7)c7ccccc7)cc6)cc5Oc5cc(-c6ccccc6)cc3c54)cc2)cc1
InChIInChI=1S/C72H48BN3O/c1-5-19-49(20-6-1)51-37-40-58(41-38-51)75-68-48-59(76-66-31-17-14-28-61(66)62-29-15-18-32-67(62)76)42-44-63(68)73-64-43-39-54(46-70(64)77-71-47-55(45-69(75)72(71)73)50-21-7-2-8-22-50)52-33-35-53(36-34-52)60-27-13-16-30-65(60)74(56-23-9-3-10-24-56)57-25-11-4-12-26-57/h1-48H
InChIKeySLXSSLADVRPANR-UHFFFAOYSA-N
MW982.01 g/mol
LogP17.33
Rot. Bonds9

About 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline

2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline (PubChem CID 168844628) has the molecular formula C72H48BN3O and a molecular weight of 982.01 g/mol. Its IUPAC name is 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline
PubChem CID168844628
Molecular FormulaC72H48BN3O
Molecular Weight982.01 g/mol
Exact Mass981.39
IUPAC Name2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-c6ccc(-c7ccccc7N(c7ccccc7)c7ccccc7)cc6)cc5Oc5cc(-c6ccccc6)cc3c54)cc2)cc1
InChIInChI=1S/C72H48BN3O/c1-5-19-49(20-6-1)51-37-40-58(41-38-51)75-68-48-59(76-66-31-17-14-28-61(66)62-29-15-18-32-67(62)76)42-44-63(68)73-64-43-39-54(46-70(64)77-71-47-55(45-69(75)72(71)73)50-21-7-2-8-22-50)52-33-35-53(36-34-52)60-27-13-16-30-65(60)74(56-23-9-3-10-24-56)57-25-11-4-12-26-57/h1-48H
InChIKeySLXSSLADVRPANR-UHFFFAOYSA-N
XLogP17.33
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.01
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline with MolForge

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Related Compounds

11-carbazol-9-yl-5,17-bis(8-phenyldibenzofuran-2-yl)-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 174089618
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
11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-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 174089628
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
30,36-di(carbazol-9-yl)-5,23-diphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831898
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
30,36-di(carbazol-9-yl)-3,23-diphenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
CID 176831914
5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-yl)-14-(2,6-diphenylphenyl)-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-nonaene
CID 172518578
11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038371
15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732866
23-carbazol-9-yl-N,N,5,16-tetraphenyl-26-(3-phenylphenyl)-1,26-diaza-19-boraoctacyclo[16.13.1.119,27.02,7.08,13.014,32.020,25.031,33]tritriaconta-2(7),3,5,8,10,12,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine
CID 168748085
2-(4-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline
CID 121329642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline (CID 168844628) is 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline is c1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-c6ccc(-c7ccccc7N(c7ccccc7)c7ccccc7)cc6)cc5Oc5cc(-c6ccccc6)cc3c54)cc2)cc1.
What is the InChIKey of 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is SLXSSLADVRPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48BN3O/c1-5-19-49(20-6-1)51-37-40-58(41-38-51)75-68-48-59(76-66-31-17-14-28-61(66)62-29-15-18-32-67(62)76)42-44-63(68)73-64-43-39-54(46-70(64)77-71-47-55(45-69(75)72(71)73)50-21-7-2-8-22-50)52-33-35-53(36-34-52)60-27-13-16-30-65(60)74(56-23-9-3-10-24-56)57-25-11-4-12-26-57/h1-48H.
What are the key properties of 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline?
2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 982.01 g/mol, XLogP of 17.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[17-carbazol-9-yl-11-phenyl-14-(4-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-nonaen-5-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 168844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).