17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene

C46H39BN2OS2 — CID 174125715

About 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene

17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene (PubChem CID 174125715) has the molecular formula C46H39BN2OS2 and a molecular weight of 710.78 g/mol. Its IUPAC name is 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
• PubChem CID: 174125715
• Molecular Formula: C46H39BN2OS2
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.26
• IUPAC Name: 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N1c3ccccc3Oc3cccc-2c31)Sc1ccccc1S4
• InChI: InChI=1S/C46H39BN2OS2/c1-26-20-29-28-12-11-15-38-44(28)49(33-13-7-8-14-37(33)50-38)47-32-24-41-42(52-40-17-10-9-16-39(40)51-41)25-35(32)48(36(21-26)43(29)47)34-23-31-30(22-27(34)2)45(3,4)18-19-46(31,5)6/h7-17,20-25H,18-19H2,1-6H3
• InChIKey: ICZMFJPPCKAWFB-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 15.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	12.08
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 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The IUPAC name of 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene (CID 174125715) is 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The canonical SMILES for 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N1c3ccccc3Oc3cccc-2c31)Sc1ccccc1S4.

What is the InChIKey of 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

The InChIKey is ICZMFJPPCKAWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2OS2/c1-26-20-29-28-12-11-15-38-44(28)49(33-13-7-8-14-37(33)50-38)47-32-24-41-42(52-40-17-10-9-16-39(40)51-41)25-35(32)48(36(21-26)43(29)47)34-23-31-30(22-27(34)2)45(3,4)18-19-46(31,5)6/h7-17,20-25H,18-19H2,1-6H3.

What are the key properties of 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene?

17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene has a molecular weight of 710.78 g/mol, XLogP of 12.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 174125715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).