24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene

C49H39BN2OS — CID 174016022

About 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene

24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene (PubChem CID 174016022) has the molecular formula C49H39BN2OS and a molecular weight of 714.74 g/mol. Its IUPAC name is 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene.

Molecular Properties

• Compound Name: 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene
• PubChem CID: 174016022
• Molecular Formula: C49H39BN2OS
• Molecular Weight: 714.74 g/mol
• Exact Mass: 714.29
• IUPAC Name: 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4ccccc4c4c3B(c3ccc5c(oc6ccccc65)c31)N1c3ccccc3Sc3cccc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C49H39BN2OS/c1-28-25-34-35(49(4,5)24-23-48(34,2)3)27-38(28)51-39-26-29-13-6-7-14-30(29)43-33-16-12-20-42-45(33)52(37-17-9-11-19-41(37)54-42)50(44(39)43)36-22-21-32-31-15-8-10-18-40(31)53-47(32)46(36)51/h6-22,25-27H,23-24H2,1-5H3
• InChIKey: UOYNPPBPVIZKML-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.74
LogP ≤ 5	12.57
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 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene?

The IUPAC name of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene (CID 174016022) is 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene.

What is the SMILES notation for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene?

The canonical SMILES for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene is Cc1cc2c(cc1N1c3cc4ccccc4c4c3B(c3ccc5c(oc6ccccc65)c31)N1c3ccccc3Sc3cccc-4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene?

The InChIKey is UOYNPPBPVIZKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39BN2OS/c1-28-25-34-35(49(4,5)24-23-48(34,2)3)27-38(28)51-39-26-29-13-6-7-14-30(29)43-33-16-12-20-42-45(33)52(37-17-9-11-19-41(37)54-42)50(44(39)43)36-22-21-32-31-15-8-10-18-40(31)53-47(32)46(36)51/h6-22,25-27H,23-24H2,1-5H3.

What are the key properties of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene?

24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene has a molecular weight of 714.74 g/mol, XLogP of 12.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-9-thia-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,34.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26(34),28,30,32,35-heptadecaene is sourced from PubChem (CID 174016022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).