2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline

C116H66N8S3 — CID 159725085

About 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline

2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline (PubChem CID 159725085) has the molecular formula C116H66N8S3 and a molecular weight of 1668.06 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
• PubChem CID: 159725085
• Molecular Formula: C116H66N8S3
• Molecular Weight: 1668.06 g/mol
• Exact Mass: 1666.46
• IUPAC Name: 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
• SMILES: c1ccc(-c2nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)sc4ccc7cccc(c7c46)-c4ccccc4-5)c3)n2)cc1
• InChI: InChI=1S/C43H25N3S.C37H21N3S.C36H20N2S/c1-3-11-27(12-4-1)41-44-42(28-13-5-2-6-14-28)46-43(45-41)30-17-9-16-29(23-30)31-24-35-33-19-8-7-18-32(33)34-20-10-15-26-21-22-36-40(38(26)34)39(35)37(25-31)47-36;1-3-10-23(11-4-1)35-38-36(24-12-5-2-6-13-24)40-37(39-35)25-20-29-27-16-8-7-15-26(27)28-17-9-14-22-18-19-30-34(32(22)28)33(29)31(21-25)41-30;1-2-9-22(10-3-1)35-27-14-6-7-16-29(27)37-36(38-35)23-19-28-25-13-5-4-12-24(25)26-15-8-11-21-17-18-30-34(32(21)26)33(28)31(20-23)39-30/h1-25H;1-21H;1-20H
• InChIKey: NANLAHGOTKLZBT-UHFFFAOYSA-N
• XLogP: 31.88
• TPSA: 103.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.06
LogP ≤ 5	31.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The IUPAC name of 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline (CID 159725085) is 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline.

What is the SMILES notation for 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The canonical SMILES for 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline is c1ccc(-c2nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)sc4ccc7cccc(c7c46)-c4ccccc4-5)c3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The InChIKey is NANLAHGOTKLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S.C37H21N3S.C36H20N2S/c1-3-11-27(12-4-1)41-44-42(28-13-5-2-6-14-28)46-43(45-41)30-17-9-16-29(23-30)31-24-35-33-19-8-7-18-32(33)34-20-10-15-26-21-22-36-40(38(26)34)39(35)37(25-31)47-36;1-3-10-23(11-4-1)35-38-36(24-12-5-2-6-13-24)40-37(39-35)25-20-29-27-16-8-7-15-26(27)28-17-9-14-22-18-19-30-34(32(22)28)33(29)31(21-25)41-30;1-2-9-22(10-3-1)35-27-14-6-7-16-29(27)37-36(38-35)23-19-28-25-13-5-4-12-24(25)26-15-8-11-21-17-18-30-34(32(21)26)33(28)31(20-23)39-30/h1-25H;1-21H;1-20H.

What are the key properties of 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline has a molecular weight of 1668.06 g/mol, XLogP of 31.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)-1,3,5-triazine;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline is sourced from PubChem (CID 159725085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).