12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C25H25N5OS — CID 1249845

About 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1249845) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

• Compound Name: 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• PubChem CID: 1249845
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• SMILES: CC1(C)Cc2c(sc3ncn4nc(COc5ccc6ccccc6c5)nc4c23)C(C)(C)N1
• InChI: InChI=1S/C25H25N5OS/c1-24(2)12-18-20-22-27-19(13-31-17-10-9-15-7-5-6-8-16(15)11-17)28-30(22)14-26-23(20)32-21(18)25(3,4)29-24/h5-11,14,29H,12-13H2,1-4H3
• InChIKey: AGOIGHGKUQGNMS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 64.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The IUPAC name of 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1249845) is 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

What is the SMILES notation for 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The canonical SMILES for 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(COc5ccc6ccccc6c5)nc4c23)C(C)(C)N1.

What is the InChIKey of 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The InChIKey is AGOIGHGKUQGNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-24(2)12-18-20-22-27-19(13-31-17-10-9-15-7-5-6-8-16(15)11-17)28-30(22)14-26-23(20)32-21(18)25(3,4)29-24/h5-11,14,29H,12-13H2,1-4H3.

What are the key properties of 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 443.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).