5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C51H34BN3S2 — CID 154603457

IUPAC5,17-di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESB1(C2=CC(=CC3=C2N4C5=C(C=C(C=C51)N6C7=CC=CC=C7C8=CC=CC=C86)SC9=CC=CC(=C94)S3)N1C2=CC=CC=C2C2=CC=CC=C21)C1=C(C=C(C=C1C)C)C
InChIInChI=1S/C51H34BN3S2/c1-29-23-30(2)48(31(3)24-29)52-38-25-32(53-40-17-8-4-13-34(40)35-14-5-9-18-41(35)53)27-46-49(38)55-50-39(52)26-33(28-47(50)57-45-22-12-21-44(56-46)51(45)55)54-42-19-10-6-15-36(42)37-16-7-11-20-43(37)54/h4-28H,1-3H3
InChIKeyZXAQIRMLWCMWIM-UHFFFAOYSA-N
MW763.80 g/mol
LogP—
Rot. Bonds3

About 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 154603457) has the molecular formula C51H34BN3S2 and a molecular weight of 763.80 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID154603457
Molecular FormulaC51H34BN3S2
Molecular Weight763.80 g/mol
Exact Mass763.23
IUPAC Name5,17-di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESB1(C2=CC(=CC3=C2N4C5=C(C=C(C=C51)N6C7=CC=CC=C7C8=CC=CC=C86)SC9=CC=CC(=C94)S3)N1C2=CC=CC=C2C2=CC=CC=C21)C1=C(C=C(C=C1C)C)C
InChIInChI=1S/C51H34BN3S2/c1-29-23-30(2)48(31(3)24-29)52-38-25-32(53-40-17-8-4-13-34(40)35-14-5-9-18-41(35)53)27-46-49(38)55-50-39(52)26-33(28-47(50)57-45-22-12-21-44(56-46)51(45)55)54-42-19-10-6-15-36(42)37-16-7-11-20-43(37)54/h4-28H,1-3H3
InChIKeyZXAQIRMLWCMWIM-UHFFFAOYSA-N
XLogP—
TPSA63.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity1350

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 154603457) is 5,17-di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is B1(C2=CC(=CC3=C2N4C5=C(C=C(C=C51)N6C7=CC=CC=C7C8=CC=CC=C86)SC9=CC=CC(=C94)S3)N1C2=CC=CC=C2C2=CC=CC=C21)C1=C(C=C(C=C1C)C)C.
What is the InChIKey of 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is ZXAQIRMLWCMWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34BN3S2/c1-29-23-30(2)48(31(3)24-29)52-38-25-32(53-40-17-8-4-13-34(40)35-14-5-9-18-41(35)53)27-46-49(38)55-50-39(52)26-33(28-47(50)57-45-22-12-21-44(56-46)51(45)55)54-42-19-10-6-15-36(42)37-16-7-11-20-43(37)54/h4-28H,1-3H3.
What are the key properties of 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 763.80 g/mol, XLogP of not available, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-Di(carbazol-9-yl)-22-(2,4,6-trimethylphenyl)-8,14-dithia-1-aza-22-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 154603457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).