2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine

C47H23N3O3S — CID 162700666

About 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine

2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 162700666) has the molecular formula C47H23N3O3S and a molecular weight of 709.79 g/mol. Its IUPAC name is 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 162700666
• Molecular Formula: C47H23N3O3S
• Molecular Weight: 709.79 g/mol
• Exact Mass: 709.15
• IUPAC Name: 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cc4oc5c6ccccc6cc6oc7ccc8sc(c3)c4c8c7c65)nc(-c3cccc4oc5cc6ccccc6cc5c34)n2)cc1
• InChI: InChI=1S/C47H23N3O3S/c1-2-9-24(10-3-1)45-48-46(50-47(49-45)30-15-8-16-32-39(30)31-19-25-11-4-5-12-26(25)20-34(31)51-32)28-22-35-40-38(23-28)54-37-18-17-33-41(43(37)40)42-36(52-33)21-27-13-6-7-14-29(27)44(42)53-35/h1-23H
• InChIKey: ULABYESZHSQQNR-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 78.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.79
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine (CID 162700666) is 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4oc5c6ccccc6cc6oc7ccc8sc(c3)c4c8c7c65)nc(-c3cccc4oc5cc6ccccc6cc5c34)n2)cc1.

What is the InChIKey of 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is ULABYESZHSQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23N3O3S/c1-2-9-24(10-3-1)45-48-46(50-47(49-45)30-15-8-16-32-39(30)31-19-25-11-4-5-12-26(25)20-34(31)51-32)28-22-35-40-38(23-28)54-37-18-17-33-41(43(37)40)42-36(52-33)21-27-13-6-7-14-29(27)44(42)53-35/h1-23H.

What are the key properties of 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine?

2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 709.79 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,25-dioxa-15-thiaheptacyclo[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-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162700666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).