15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

C55H31N5S — CID 162507170

About 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (PubChem CID 162507170) has the molecular formula C55H31N5S and a molecular weight of 793.96 g/mol. Its IUPAC name is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
• PubChem CID: 162507170
• Molecular Formula: C55H31N5S
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.23
• IUPAC Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6c7cccc8c9ccccc9n(c6cc54)c87)cc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C55H31N5S/c1-3-14-32(15-4-1)53-56-54(33-16-5-2-6-17-33)58-55(57-53)45-29-36(28-44-38-21-10-12-25-50(38)61-52(44)45)59-47-27-35-19-8-7-18-34(35)26-41(47)43-30-42-40-23-13-22-39-37-20-9-11-24-46(37)60(51(39)40)49(42)31-48(43)59/h1-31H
• InChIKey: WGEAKKKCPJXJPO-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 48.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?

The IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene (CID 162507170) is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene.

What is the SMILES notation for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?

The canonical SMILES for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6c7cccc8c9ccccc9n(c6cc54)c87)cc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?

The InChIKey is WGEAKKKCPJXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5S/c1-3-14-32(15-4-1)53-56-54(33-16-5-2-6-17-33)58-55(57-53)45-29-36(28-44-38-21-10-12-25-50(38)61-52(44)45)59-47-27-35-19-8-7-18-34(35)26-41(47)43-30-42-40-23-13-22-39-37-20-9-11-24-46(37)60(51(39)40)49(42)31-48(43)59/h1-31H.

What are the key properties of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene?

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene has a molecular weight of 793.96 g/mol, XLogP of 14.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.07,12.020,25.026,30]triaconta-1(29),2,4(16),5,7,9,11,13,17,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 162507170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).