6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene

C54H32BN3S — CID 174034938

IUPAC6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc(c52)B4c2ccccc2S3)cc1
InChIInChI=1S/C54H32BN3S/c1-2-14-33(15-3-1)34-28-50-53-52(29-34)59-51-25-13-8-20-43(51)55(53)44-32-36(57-47-23-11-6-18-39(47)40-19-7-12-24-48(40)57)31-42-41-30-35(26-27-49(41)58(50)54(42)44)56-45-21-9-4-16-37(45)38-17-5-10-22-46(38)56/h1-32H
InChIKeyHBMPDMUWSTYONV-UHFFFAOYSA-N
MW765.75 g/mol
LogP11.94
Rot. Bonds3

About 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene

6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene (PubChem CID 174034938) has the molecular formula C54H32BN3S and a molecular weight of 765.75 g/mol. Its IUPAC name is 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene
PubChem CID174034938
Molecular FormulaC54H32BN3S
Molecular Weight765.75 g/mol
Exact Mass765.24
IUPAC Name6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc(c52)B4c2ccccc2S3)cc1
InChIInChI=1S/C54H32BN3S/c1-2-14-33(15-3-1)34-28-50-53-52(29-34)59-51-25-13-8-20-43(51)55(53)44-32-36(57-47-23-11-6-18-39(47)40-19-7-12-24-48(40)57)31-42-41-30-35(26-27-49(41)58(50)54(42)44)56-45-21-9-4-16-37(45)38-17-5-10-22-46(38)56/h1-32H
InChIKeyHBMPDMUWSTYONV-UHFFFAOYSA-N
XLogP11.94
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.75
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene with MolForge

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Related Compounds

6,11-di(carbazol-9-yl)-21-thia-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),10,12,15,17,19,22,24-dodecaene
CID 174034916
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
24-tert-butyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034948
4,16-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169068731
6,11-di(carbazol-9-yl)-17,19,24-tris(2-phenylphenyl)-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),10,12,15,17,19,22,24-dodecaene
CID 155637201
23,37-di(carbazol-9-yl)-30-phenyl-26,34-dithia-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621739
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
17,18,24-tri(carbazol-9-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034862
5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-12-phenylindolo[3,2-c]carbazole
CID 159116469
28-carbazol-9-yl-4,11,45,52-tetraphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
CID 172522333
3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
CID 160615313
11-carbazol-9-yl-16-(2,3-dihydrocarbazol-9-yl)-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(25),21,23,27(32),28,30,34(45),35,37,39,41,43-henicosaene
CID 174026168

Frequently Asked Questions

What is the IUPAC name of 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene?
The IUPAC name of 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene (CID 174034938) is 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene.
What is the SMILES notation for 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene?
The canonical SMILES for 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene is c1ccc(-c2cc3c4c(c2)-n2c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc(c52)B4c2ccccc2S3)cc1.
What is the InChIKey of 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene?
The InChIKey is HBMPDMUWSTYONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32BN3S/c1-2-14-33(15-3-1)34-28-50-53-52(29-34)59-51-25-13-8-20-43(51)55(53)44-32-36(57-47-23-11-6-18-39(47)40-19-7-12-24-48(40)57)31-42-41-30-35(26-27-49(41)58(50)54(42)44)56-45-21-9-4-16-37(45)38-17-5-10-22-46(38)56/h1-32H.
What are the key properties of 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene?
6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene has a molecular weight of 765.75 g/mol, XLogP of 11.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-di(carbazol-9-yl)-24-phenyl-21-thia-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),10,12,15,17,19,22,24-dodecaene is sourced from PubChem (CID 174034938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).