19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

C43H27BN2OS — CID 174014595

About 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene

19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (PubChem CID 174014595) has the molecular formula C43H27BN2OS and a molecular weight of 630.58 g/mol. Its IUPAC name is 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

Molecular Properties

• Compound Name: 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
• PubChem CID: 174014595
• Molecular Formula: C43H27BN2OS
• Molecular Weight: 630.58 g/mol
• Exact Mass: 630.19
• IUPAC Name: 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)-n2c5c(cccc5c5sc6ccccc6c52)B4n2c4oc5ccccc5c4c4cccc-3c42)c(C)c1
• InChI: InChI=1S/C43H27BN2OS/c1-22-18-23(2)36(24(3)19-22)25-20-31-26-12-8-13-29-37-27-10-4-6-16-34(27)47-43(37)46(39(26)29)44-32-15-9-14-30-40(32)45(33(21-25)38(31)44)41-28-11-5-7-17-35(28)48-42(30)41/h4-21H,1-3H3
• InChIKey: RFTLUGTZOKNCIO-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The IUPAC name of 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene (CID 174014595) is 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene.

What is the SMILES notation for 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The canonical SMILES for 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is Cc1cc(C)c(-c2cc3c4c(c2)-n2c5c(cccc5c5sc6ccccc6c52)B4n2c4oc5ccccc5c4c4cccc-3c42)c(C)c1.

What is the InChIKey of 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

The InChIKey is RFTLUGTZOKNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2OS/c1-22-18-23(2)36(24(3)19-22)25-20-31-26-12-8-13-29-37-27-10-4-6-16-34(27)47-43(37)46(39(26)29)44-32-15-9-14-30-40(32)45(33(21-25)38(31)44)41-28-11-5-7-17-35(28)48-42(30)41/h4-21H,1-3H3.

What are the key properties of 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene?

19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene has a molecular weight of 630.58 g/mol, XLogP of 10.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene is sourced from PubChem (CID 174014595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).