2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane

C58H53NS — CID 143754600

About 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane

2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane (PubChem CID 143754600) has the molecular formula C58H53NS and a molecular weight of 796.14 g/mol. Its IUPAC name is 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane.

Molecular Properties

• Compound Name: 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane
• PubChem CID: 143754600
• Molecular Formula: C58H53NS
• Molecular Weight: 796.14 g/mol
• Exact Mass: 795.39
• IUPAC Name: 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane
• SMILES: CC.CC1(C)c2cc(-c3ccc(-c4cccc5c4C=CCC5)cc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4c(s3)CCC=C4)cc1C2(C)C
• InChI: InChI=1S/C56H47NS.C2H6/c1-54(2)45-26-35(32-18-20-34(21-19-32)38-15-11-13-33-12-7-8-14-37(33)38)22-24-39(45)41-28-49-43(30-47(41)54)44-31-48-42(29-50(44)56(49,5)6)40-25-23-36(27-46(40)55(48,3)4)53-57-51-16-9-10-17-52(51)58-53;1-2/h8-9,11,13-16,18-31H,7,10,12,17H2,1-6H3;1-2H3
• InChIKey: VXMLIPIKHMVCDO-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.14
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane?

The IUPAC name of 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane (CID 143754600) is 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane.

What is the SMILES notation for 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane?

The canonical SMILES for 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane is CC.CC1(C)c2cc(-c3ccc(-c4cccc5c4C=CCC5)cc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4c(s3)CCC=C4)cc1C2(C)C.

What is the InChIKey of 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane?

The InChIKey is VXMLIPIKHMVCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47NS.C2H6/c1-54(2)45-26-35(32-18-20-34(21-19-32)38-15-11-13-33-12-7-8-14-37(33)38)22-24-39(45)41-28-49-43(30-47(41)54)44-31-48-42(29-50(44)56(49,5)6)40-25-23-36(27-46(40)55(48,3)4)53-57-51-16-9-10-17-52(51)58-53;1-2/h8-9,11,13-16,18-31H,7,10,12,17H2,1-6H3;1-2H3.

What are the key properties of 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane?

2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane has a molecular weight of 796.14 g/mol, XLogP of 16.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[22-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-6,7-dihydro-1,3-benzothiazole;ethane is sourced from PubChem (CID 143754600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).