3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C133H81N13S3 — CID 158270969

About 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 158270969) has the molecular formula C133H81N13S3 and a molecular weight of 1957.40 g/mol. Its IUPAC name is 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
• PubChem CID: 158270969
• Molecular Formula: C133H81N13S3
• Molecular Weight: 1957.40 g/mol
• Exact Mass: 1955.59
• IUPAC Name: 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
• SMILES: c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6c(sc7c8ccccc8n(-c8ccccc8)c67)c54)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(sc7c8ccccc8n(-c8ccccc8)c67)c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c7ccccc7n(-c7ccccc7)c56)c43)nc3ccccc23)cc1
• InChI: InChI=1S/C47H29N5S.C46H28N4S.C40H24N4S/c1-4-15-30(16-5-1)45-48-46(31-17-6-2-7-18-31)50-47(49-45)32-19-14-22-34(29-32)52-39-25-12-10-23-35(39)36-27-28-38-42-43(53-44(38)41(36)52)37-24-11-13-26-40(37)51(42)33-20-8-3-9-21-33;1-4-14-29(15-5-1)31-24-27-38-37(28-31)41(30-16-6-2-7-17-30)48-46(47-38)50-39-22-12-10-20-33(39)34-25-26-36-43-44(51-45(36)42(34)50)35-21-11-13-23-40(35)49(43)32-18-8-3-9-19-32;1-3-13-25(14-4-1)35-29-18-7-10-20-32(29)41-40(42-35)44-33-21-11-8-17-27(33)28-23-24-31-37-38(45-39(31)36(28)44)30-19-9-12-22-34(30)43(37)26-15-5-2-6-16-26/h1-29H;1-28H;1-24H
• InChIKey: GJAGGYKEDXWWPR-UHFFFAOYSA-N
• XLogP: 35.36
• TPSA: 119.81 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.40
LogP ≤ 5	35.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?

The IUPAC name of 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 158270969) is 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

What is the SMILES notation for 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?

The canonical SMILES for 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6c(sc7c8ccccc8n(-c8ccccc8)c67)c54)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(sc7c8ccccc8n(-c8ccccc8)c67)c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c7ccccc7n(-c7ccccc7)c56)c43)nc3ccccc23)cc1.

What is the InChIKey of 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?

The InChIKey is GJAGGYKEDXWWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S.C46H28N4S.C40H24N4S/c1-4-15-30(16-5-1)45-48-46(31-17-6-2-7-18-31)50-47(49-45)32-19-14-22-34(29-32)52-39-25-12-10-23-35(39)36-27-28-38-42-43(53-44(38)41(36)52)37-24-11-13-26-40(37)51(42)33-20-8-3-9-21-33;1-4-14-29(15-5-1)31-24-27-38-37(28-31)41(30-16-6-2-7-17-30)48-46(47-38)50-39-22-12-10-20-33(39)34-25-26-36-43-44(51-45(36)42(34)50)35-21-11-13-23-40(35)49(43)32-18-8-3-9-19-32;1-3-13-25(14-4-1)35-29-18-7-10-20-32(29)41-40(42-35)44-33-21-11-8-17-27(33)28-23-24-31-37-38(45-39(31)36(28)44)30-19-9-12-22-34(30)43(37)26-15-5-2-6-16-26/h1-29H;1-28H;1-24H.

What are the key properties of 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?

3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 1957.40 g/mol, XLogP of 35.36, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 158270969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).