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

C60H35BN4S — CID 174034862

IUPAC17,18,24-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
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc1S2
InChIInChI=1S/C60H35BN4S/c1-8-25-47-37(16-1)38-17-2-9-26-48(38)62(47)36-32-56-59-58(33-36)66-57-35-55(64-51-29-12-5-20-41(51)42-21-6-13-30-52(42)64)54(63-49-27-10-3-18-39(49)40-19-4-11-28-50(40)63)34-46(57)61(59)45-24-15-23-44-43-22-7-14-31-53(43)65(56)60(44)45/h1-35H
InChIKeyQJBFLXGAJSOXJW-UHFFFAOYSA-N
MW854.85 g/mol
LogP13.37
Rot. Bonds3

About 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

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 (PubChem CID 174034862) has the molecular formula C60H35BN4S and a molecular weight of 854.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,18,24-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
PubChem CID174034862
Molecular FormulaC60H35BN4S
Molecular Weight854.85 g/mol
Exact Mass854.27
IUPAC Name17,18,24-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
SMILESc1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc1S2
InChIInChI=1S/C60H35BN4S/c1-8-25-47-37(16-1)38-17-2-9-26-48(38)62(47)36-32-56-59-58(33-36)66-57-35-55(64-51-29-12-5-20-41(51)42-21-6-13-30-52(42)64)54(63-49-27-10-3-18-39(49)40-19-4-11-28-50(40)63)34-46(57)61(59)45-24-15-23-44-43-22-7-14-31-53(43)65(56)60(44)45/h1-35H
InChIKeyQJBFLXGAJSOXJW-UHFFFAOYSA-N
XLogP13.37
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-oxa-26,34-dithia-20,40-diaza-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;30-oxa-26,34-dithia-20,40-diaza-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;23-N,23-N,37-N,37-N-tetraphenyl-30-oxa-26,34-dithia-20,40-diaza-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-23,37-diamine
CID 160703775
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
23,37-ditert-butyl-26,30,34-trithia-20,40-diaza-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 156621657
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
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
23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739
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
39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
CID 176826204
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
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc1S2.
What is the InChIKey of 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?
The InChIKey is QJBFLXGAJSOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35BN4S/c1-8-25-47-37(16-1)38-17-2-9-26-48(38)62(47)36-32-56-59-58(33-36)66-57-35-55(64-51-29-12-5-20-41(51)42-21-6-13-30-52(42)64)54(63-49-27-10-3-18-39(49)40-19-4-11-28-50(40)63)34-46(57)61(59)45-24-15-23-44-43-22-7-14-31-53(43)65(56)60(44)45/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 854.85 g/mol, XLogP of 13.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).