9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

C45H26N4S — CID 134183980

About 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (PubChem CID 134183980) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
• PubChem CID: 134183980
• Molecular Formula: C45H26N4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.19
• IUPAC Name: 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
• SMILES: c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C45H26N4S/c1-2-15-29(16-3-1)43-46-44(34-23-12-17-27-13-4-6-18-30(27)34)48-45(47-43)49-37-24-11-10-22-35(37)38-39-36-26-25-28-14-5-7-19-31(28)41(36)50-42(39)33-21-9-8-20-32(33)40(38)49/h1-26H
• InChIKey: FZRCDQAERQAPBU-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The IUPAC name of 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (CID 134183980) is 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The canonical SMILES for 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is c1ccc(-c2nc(-c3cccc4ccccc34)nc(-n3c4ccccc4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)n2)cc1.

What is the InChIKey of 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

The InChIKey is FZRCDQAERQAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-2-15-29(16-3-1)43-46-44(34-23-12-17-27-13-4-6-18-30(27)34)48-45(47-43)49-37-24-11-10-22-35(37)38-39-36-26-25-28-14-5-7-19-31(28)41(36)50-42(39)33-21-9-8-20-32(33)40(38)49/h1-26H.

What are the key properties of 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?

9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene has a molecular weight of 654.80 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 134183980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).