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

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 Name: 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
• Molecular Formula: C51H34BN3S2
• Molecular Weight: 763.80 g/mol
• Exact Mass: 763.23
• IUPAC Name: 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
• SMILES: Cc1cc(C)c(B2c3cc(-n4c5ccccc5c5ccccc54)cc4c3N3c5c(cccc5Sc5cc(-n6c7ccccc7c7ccccc76)cc2c53)S4)c(C)c1
• InChI: 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
• InChIKey: ZXAQIRMLWCMWIM-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.80
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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 Cc1cc(C)c(B2c3cc(-n4c5ccccc5c5ccccc54)cc4c3N3c5c(cccc5Sc5cc(-n6c7ccccc7c7ccccc76)cc2c53)S4)c(C)c1.

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 12.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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).