2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine

C55H27N3O3S2 — CID 162700589

About 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine (PubChem CID 162700589) has the molecular formula C55H27N3O3S2 and a molecular weight of 841.97 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine
• PubChem CID: 162700589
• Molecular Formula: C55H27N3O3S2
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.15
• IUPAC Name: 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2c3ccccc3c3sc4ccc(-c5nc(-c6ccc7c(c6)oc6ccccc67)nc(-c6cccc7oc8ccccc8c67)n5)c5sc6ccc7oc2c3c7c6c45)cc1
• InChI: InChI=1S/C55H27N3O3S2/c1-2-11-28(12-3-1)44-32-14-4-5-15-33(32)51-49-46-40(61-50(44)49)24-26-42-47(46)48-43(63-51)25-23-36(52(48)62-42)55-57-53(29-21-22-31-30-13-6-8-18-37(30)60-41(31)27-29)56-54(58-55)35-17-10-20-39-45(35)34-16-7-9-19-38(34)59-39/h1-27H
• InChIKey: NKOPTGMDKVYBRW-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 78.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine (CID 162700589) is 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine is c1ccc(-c2c3ccccc3c3sc4ccc(-c5nc(-c6ccc7c(c6)oc6ccccc67)nc(-c6cccc7oc8ccccc8c67)n5)c5sc6ccc7oc2c3c7c6c45)cc1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine?

The InChIKey is NKOPTGMDKVYBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H27N3O3S2/c1-2-11-28(12-3-1)44-32-14-4-5-15-33(32)51-49-46-40(61-50(44)49)24-26-42-47(46)48-43(63-51)25-23-36(52(48)62-42)55-57-53(29-21-22-31-30-13-6-8-18-37(30)60-41(31)27-29)56-54(58-55)35-17-10-20-39-45(35)34-16-7-9-19-38(34)59-39/h1-27H.

What are the key properties of 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine has a molecular weight of 841.97 g/mol, XLogP of 16.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(8-phenyl-10-oxa-15,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-1,3,5-triazine is sourced from PubChem (CID 162700589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).