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

C48H28BN3S — CID 174034916

IUPAC6,11-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
SMILESc1ccc2c(c1)Sc1cccc3c1B2c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc(-n5c6ccccc6c6ccccc65)ccc4n-3c12
InChIInChI=1S/C48H28BN3S/c1-6-17-39-31(12-1)32-13-2-7-18-40(32)50(39)29-24-25-43-35(26-29)36-27-30(51-41-19-8-3-14-33(41)34-15-4-9-20-42(34)51)28-38-48(36)52(43)44-21-11-23-46-47(44)49(38)37-16-5-10-22-45(37)53-46/h1-28H
InChIKeyBASWMRPSQBGMIW-UHFFFAOYSA-N
MW689.65 g/mol
LogP10.27
Rot. Bonds2

About 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

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 (PubChem CID 174034916) has the molecular formula C48H28BN3S and a molecular weight of 689.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11-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
PubChem CID174034916
Molecular FormulaC48H28BN3S
Molecular Weight689.65 g/mol
Exact Mass689.21
IUPAC Name6,11-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
SMILESc1ccc2c(c1)Sc1cccc3c1B2c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc(-n5c6ccccc6c6ccccc65)ccc4n-3c12
InChIInChI=1S/C48H28BN3S/c1-6-17-39-31(12-1)32-13-2-7-18-40(32)50(39)29-24-25-43-35(26-29)36-27-30(51-41-19-8-3-14-33(41)34-15-4-9-20-42(34)51)28-38-48(36)52(43)44-21-11-23-46-47(44)49(38)37-16-5-10-22-45(37)53-46/h1-28H
InChIKeyBASWMRPSQBGMIW-UHFFFAOYSA-N
XLogP10.27
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 510.27
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)-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)-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
18-tert-butyl-6,11-di(carbazol-9-yl)-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-dodecaene
CID 155637419
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
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
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
28-carbazol-9-yl-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(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
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
4-methyl-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 161147795
3-carbazol-9-yl-9-(3-carbazol-9-yl-8,14-dioxa-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)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-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]carbazole;5-[9-(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)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 159702587
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
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
9-[3-(20,30-diphenyl-3,13,23-trithia-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaen-10-yl)phenyl]carbazole
CID 166016108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Sc1cccc3c1B2c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc(-n5c6ccccc6c6ccccc65)ccc4n-3c12.
What is the InChIKey of 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?
The InChIKey is BASWMRPSQBGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BN3S/c1-6-17-39-31(12-1)32-13-2-7-18-40(32)50(39)29-24-25-43-35(26-29)36-27-30(51-41-19-8-3-14-33(41)34-15-4-9-20-42(34)51)28-38-48(36)52(43)44-21-11-23-46-47(44)49(38)37-16-5-10-22-45(37)53-46/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 689.65 g/mol, XLogP of 10.27, 2 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)-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 174034916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).