18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene

C53H30N4S2 — CID 146610226

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene (PubChem CID 146610226) has the molecular formula C53H30N4S2 and a molecular weight of 786.99 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
• PubChem CID: 146610226
• Molecular Formula: C53H30N4S2
• Molecular Weight: 786.99 g/mol
• Exact Mass: 786.19
• IUPAC Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c(ccc7sc8ccccc8c76)c54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H30N4S2/c1-3-15-31(16-4-1)51-54-52(32-17-5-2-6-18-32)56-53(55-51)35-27-29-41(34-20-8-7-19-33(34)35)57-40-24-12-9-21-36(40)48-49(57)39-28-30-44-45(37-22-10-13-25-42(37)58-44)46(39)47-38-23-11-14-26-43(38)59-50(47)48/h1-30H
• InChIKey: HDOGWDCMGZTWAK-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.99
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?

The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene (CID 146610226) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene.

What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?

The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6c(ccc7sc8ccccc8c76)c54)c4ccccc34)n2)cc1.

What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?

The InChIKey is HDOGWDCMGZTWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4S2/c1-3-15-31(16-4-1)51-54-52(32-17-5-2-6-18-32)56-53(55-51)35-27-29-41(34-20-8-7-19-33(34)35)57-40-24-12-9-21-36(40)48-49(57)39-28-30-44-45(37-22-10-13-25-42(37)58-44)46(39)47-38-23-11-14-26-43(38)59-50(47)48/h1-30H.

What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene?

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene has a molecular weight of 786.99 g/mol, XLogP of 15.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene is sourced from PubChem (CID 146610226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).