13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene

C49H37BN2O2S — CID 174129631

About 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene

13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene (PubChem CID 174129631) has the molecular formula C49H37BN2O2S and a molecular weight of 728.73 g/mol. Its IUPAC name is 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene.

Molecular Properties

• Compound Name: 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene
• PubChem CID: 174129631
• Molecular Formula: C49H37BN2O2S
• Molecular Weight: 728.73 g/mol
• Exact Mass: 728.27
• IUPAC Name: 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4oc5ccccc5c4c4c3B(c3oc5ccccc5c31)n1c3sc5ccccc5c3c3cccc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C49H37BN2O2S/c1-26-23-32-33(49(4,5)22-21-48(32,2)3)24-34(26)51-35-25-38-41(27-13-6-9-18-36(27)53-38)42-31-17-12-16-30-40-29-15-8-11-20-39(29)55-47(40)52(44(30)31)50(43(35)42)46-45(51)28-14-7-10-19-37(28)54-46/h6-20,23-25H,21-22H2,1-5H3
• InChIKey: JAVPQQLUKDOOIO-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.73
LogP ≤ 5	12.73
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 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene?

The IUPAC name of 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene (CID 174129631) is 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene.

What is the SMILES notation for 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene?

The canonical SMILES for 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene is Cc1cc2c(cc1N1c3cc4oc5ccccc5c4c4c3B(c3oc5ccccc5c31)n1c3sc5ccccc5c3c3cccc-4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene?

The InChIKey is JAVPQQLUKDOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BN2O2S/c1-26-23-32-33(49(4,5)22-21-48(32,2)3)24-34(26)51-35-25-38-41(27-13-6-9-18-36(27)53-38)42-31-17-12-16-30-40-29-15-8-11-20-39(29)55-47(40)52(44(30)31)50(43(35)42)46-45(51)28-14-7-10-19-37(28)54-46/h6-20,23-25H,21-22H2,1-5H3.

What are the key properties of 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene?

13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene has a molecular weight of 728.73 g/mol, XLogP of 12.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,21-dioxa-26-thia-13,24-diaza-23-boraundecacyclo[21.15.1.124,34.02,10.03,8.012,39.014,22.015,20.025,33.027,32.038,40]tetraconta-1(39),2(10),3,5,7,11,14(22),15,17,19,25(33),27,29,31,34(40),35,37-heptadecaene is sourced from PubChem (CID 174129631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).