8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

C31H20N2S — CID 145354262

About 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (PubChem CID 145354262) has the molecular formula C31H20N2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

Molecular Properties

• Compound Name: 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
• PubChem CID: 145354262
• Molecular Formula: C31H20N2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.13
• IUPAC Name: 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
• SMILES: C1=Cc2cc(N3c4ccncc4-c4cc5sc6ccccc6c5c5cccc3c45)ccc2CC1
• InChI: InChI=1S/C31H20N2S/c1-2-7-20-16-21(13-12-19(20)6-1)33-26-14-15-32-18-25(26)24-17-29-31(22-8-3-4-11-28(22)34-29)23-9-5-10-27(33)30(23)24/h2-5,7-18H,1,6H2
• InChIKey: GMNFTSAAEHSOEJ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

The IUPAC name of 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (CID 145354262) is 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

What is the SMILES notation for 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

The canonical SMILES for 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is C1=Cc2cc(N3c4ccncc4-c4cc5sc6ccccc6c5c5cccc3c45)ccc2CC1.

What is the InChIKey of 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

The InChIKey is GMNFTSAAEHSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2S/c1-2-7-20-16-21(13-12-19(20)6-1)33-26-14-15-32-18-25(26)24-17-29-31(22-8-3-4-11-28(22)34-29)23-9-5-10-27(33)30(23)24/h2-5,7-18H,1,6H2.

What are the key properties of 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?

8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene has a molecular weight of 452.58 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5,6-dihydronaphthalen-2-yl)-21-thia-4,8-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is sourced from PubChem (CID 145354262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).