29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene

C47H27N5O — CID 174284400

About 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene

29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene (PubChem CID 174284400) has the molecular formula C47H27N5O and a molecular weight of 677.77 g/mol. Its IUPAC name is 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
• PubChem CID: 174284400
• Molecular Formula: C47H27N5O
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.22
• IUPAC Name: 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4cccc5c6ccccc6n6c7c8ccccc8oc7c7ccc3c(c54)c76)n2)cc1
• InChI: InChI=1S/C47H27N5O/c1-3-14-28(15-4-1)45-48-46(29-16-5-2-6-17-29)50-47(49-45)32-19-8-11-23-36(32)51-37-24-13-21-31-30-18-7-10-22-35(30)52-42-34(26-27-38(51)41(42)40(31)37)44-43(52)33-20-9-12-25-39(33)53-44/h1-27H
• InChIKey: FHUSYWOCSYLYFR-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 61.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?

The IUPAC name of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene (CID 174284400) is 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene.

What is the SMILES notation for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?

The canonical SMILES for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4cccc5c6ccccc6n6c7c8ccccc8oc7c7ccc3c(c54)c76)n2)cc1.

What is the InChIKey of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?

The InChIKey is FHUSYWOCSYLYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O/c1-3-14-28(15-4-1)45-48-46(29-16-5-2-6-17-29)50-47(49-45)32-19-8-11-23-36(32)51-37-24-13-21-31-30-18-7-10-22-35(30)52-42-34(26-27-38(51)41(42)40(31)37)44-43(52)33-20-9-12-25-39(33)53-44/h1-27H.

What are the key properties of 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene?

29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene has a molecular weight of 677.77 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene is sourced from PubChem (CID 174284400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).