2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene

C47H27BN2S3 — CID 174127123

About 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene

2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene (PubChem CID 174127123) has the molecular formula C47H27BN2S3 and a molecular weight of 726.76 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene
• PubChem CID: 174127123
• Molecular Formula: C47H27BN2S3
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.14
• IUPAC Name: 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4ccc5ccccc5c41)B3N(c1cccc3c1sc1ccccc13)c1cc3c(cc1-2)Sc1ccccc1S3
• InChI: InChI=1S/C47H27BN2S3/c1-26-22-34-33-24-42-43(52-41-19-7-6-18-40(41)51-42)25-37(33)50(36-16-9-14-32-29-12-4-5-17-39(29)53-47(32)36)48-35-15-8-13-30-31-21-20-27-10-2-3-11-28(27)45(31)49(46(30)35)38(23-26)44(34)48/h2-25H,1H3
• InChIKey: QXNZOJUARMPRMI-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 8.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	12.47
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 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene?

The IUPAC name of 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene (CID 174127123) is 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene.

What is the SMILES notation for 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene?

The canonical SMILES for 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene is Cc1cc2c3c(c1)-n1c4c(cccc4c4ccc5ccccc5c41)B3N(c1cccc3c1sc1ccccc13)c1cc3c(cc1-2)Sc1ccccc1S3.

What is the InChIKey of 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene?

The InChIKey is QXNZOJUARMPRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27BN2S3/c1-26-22-34-33-24-42-43(52-41-19-7-6-18-40(41)51-42)25-37(33)50(36-16-9-14-32-29-12-4-5-17-39(29)53-47(32)36)48-35-15-8-13-30-31-21-20-27-10-2-3-11-28(27)45(31)49(46(30)35)38(23-26)44(34)48/h2-25H,1H3.

What are the key properties of 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene?

2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene has a molecular weight of 726.76 g/mol, XLogP of 12.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene is sourced from PubChem (CID 174127123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).