2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine

C49H35N3OS — CID 163992732

About 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine (PubChem CID 163992732) has the molecular formula C49H35N3OS and a molecular weight of 713.91 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine
• PubChem CID: 163992732
• Molecular Formula: C49H35N3OS
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.25
• IUPAC Name: 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine
• SMILES: CC1(C)c2cc3sc4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)cc4c3cc2-c2ccc3ccccc3c2C1(C)C
• InChI: InChI=1S/C49H35N3OS/c1-48(2)38-27-42-37(26-35(38)32-23-21-28-13-8-9-16-31(28)44(32)49(48,3)4)36-25-30(22-24-41(36)54-42)46-50-45(29-14-6-5-7-15-29)51-47(52-46)34-18-12-20-40-43(34)33-17-10-11-19-39(33)53-40/h5-27H,1-4H3
• InChIKey: DDMKSEIQWYMJLV-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine (CID 163992732) is 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine is CC1(C)c2cc3sc4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)cc4c3cc2-c2ccc3ccccc3c2C1(C)C.

What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine?

The InChIKey is DDMKSEIQWYMJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3OS/c1-48(2)38-27-42-37(26-35(38)32-23-21-28-13-8-9-16-31(28)44(32)49(48,3)4)36-25-30(22-24-41(36)54-42)46-50-45(29-14-6-5-7-15-29)51-47(52-46)34-18-12-20-40-43(34)33-17-10-11-19-39(33)53-40/h5-27H,1-4H3.

What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine has a molecular weight of 713.91 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-phenyl-6-(12,12,13,13-tetramethyl-17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18(23),19,21,24-undecaen-21-yl)-1,3,5-triazine is sourced from PubChem (CID 163992732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).