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

C54H34B3NS3 — CID 166016108

IUPAC9-[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
SMILESc1ccc(B2c3ccccc3Sc3c2c2c(c4c3B(c3cccc(-n5c6ccccc6c6ccccc65)c3)c3ccccc3S4)B(c3ccccc3)c3ccccc3S2)cc1
InChIInChI=1S/C54H34B3NS3/c1-3-18-35(19-4-1)55-41-26-9-14-31-46(41)59-52-49-53(60-47-32-15-10-27-42(47)56(49)36-20-5-2-6-21-36)51-54(50(52)55)61-48-33-16-11-28-43(48)57(51)37-22-17-23-38(34-37)58-44-29-12-7-24-39(44)40-25-8-13-30-45(40)58/h1-34H
InChIKeyVFRPKCUTNSDIAR-UHFFFAOYSA-N
MW825.51 g/mol
LogP7.73
Rot. Bonds4

About 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

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 (PubChem CID 166016108) has the molecular formula C54H34B3NS3 and a molecular weight of 825.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID166016108
Molecular FormulaC54H34B3NS3
Molecular Weight825.51 g/mol
Exact Mass825.21
IUPAC Name9-[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
SMILESc1ccc(B2c3ccccc3Sc3c2c2c(c4c3B(c3cccc(-n5c6ccccc6c6ccccc65)c3)c3ccccc3S4)B(c3ccccc3)c3ccccc3S2)cc1
InChIInChI=1S/C54H34B3NS3/c1-3-18-35(19-4-1)55-41-26-9-14-31-46(41)59-52-49-53(60-47-32-15-10-27-42(47)56(49)36-20-5-2-6-21-36)51-54(50(52)55)61-48-33-16-11-28-43(48)57(51)37-22-17-23-38(34-37)58-44-29-12-7-24-39(44)40-25-8-13-30-45(40)58/h1-34H
InChIKeyVFRPKCUTNSDIAR-UHFFFAOYSA-N
XLogP7.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.51
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
CID 166016101
1-phenyl-2-[4-[12-[4-(1-phenylindol-2-yl)phenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-10-yl]phenyl]indole
CID 123672652
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
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
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
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
10,15-diphenyl-3,22-dithia-10,15-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene
CID 166016057
9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole
CID 161034358
7-carbazol-9-yl-19,22-diphenyl-9,12,29-trioxa-6-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3(8),4,6,10,13,15,17,20,23,25,27-dodecaene;9-[3-[10-(3-carbazol-9-ylphenyl)-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]phenyl]carbazole;9-[3-[15-(3-carbazol-9-ylphenyl)-3,22-dithia-10,15-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-10-yl]phenyl]carbazole;19,29-di(dibenzothiophen-4-yl)-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
CID 167709284
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
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(B2c3ccccc3Sc3c2c2c(c4c3B(c3cccc(-n5c6ccccc6c6ccccc65)c3)c3ccccc3S4)B(c3ccccc3)c3ccccc3S2)cc1.
What is the InChIKey of 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?
The InChIKey is VFRPKCUTNSDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34B3NS3/c1-3-18-35(19-4-1)55-41-26-9-14-31-46(41)59-52-49-53(60-47-32-15-10-27-42(47)56(49)36-20-5-2-6-21-36)51-54(50(52)55)61-48-33-16-11-28-43(48)57(51)37-22-17-23-38(34-37)58-44-29-12-7-24-39(44)40-25-8-13-30-45(40)58/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 825.51 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166016108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).