3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C168H105N17O2S4 — CID 158134280

About 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 158134280) has the molecular formula C168H105N17O2S4 and a molecular weight of 2522.07 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• PubChem CID: 158134280
• Molecular Formula: C168H105N17O2S4
• Molecular Weight: 2522.07 g/mol
• Exact Mass: 2519.75
• IUPAC Name: 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• SMILES: COc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1.Cc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c(sc5c4c4ccccc4n5-c4ccccc4)c32)nc2ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccc(-c4cccnc4)cc23)cc1.c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1
• InChI: InChI=1S/C45H27N5S.C42H28N4S.C41H26N4OS.C40H24N4OS/c1-3-12-28(13-4-1)41-36-26-29(30-14-11-25-46-27-30)21-24-37(36)47-45(48-41)50-38-19-9-7-17-32(38)33-22-23-35-40-34-18-8-10-20-39(34)49(31-15-5-2-6-16-31)44(40)51-43(35)42(33)50;1-25-13-12-14-26(2)36(25)38-30-18-6-9-20-33(30)43-42(44-38)46-34-21-10-7-17-28(34)29-23-24-32-37-31-19-8-11-22-35(31)45(27-15-4-3-5-16-27)41(37)47-40(32)39(29)46;1-46-27-21-19-25(20-22-27)37-30-14-5-8-16-33(30)42-41(43-37)45-34-17-9-6-13-28(34)29-23-24-32-36-31-15-7-10-18-35(31)44(26-11-3-2-4-12-26)40(36)47-39(32)38(29)45;1-3-13-25(14-4-1)43-34-22-12-9-19-30(34)35-31-24-23-28-27-17-8-11-21-33(27)44(36(28)37(31)46-39(35)43)40-41-32-20-10-7-18-29(32)38(42-40)45-26-15-5-2-6-16-26/h1-27H;3-24H,1-2H3;2-24H,1H3;1-24H
• InChIKey: FTDSOZIWWXKFND-UHFFFAOYSA-N
• XLogP: 44.64
• TPSA: 173.91 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.07
LogP ≤ 5	44.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The IUPAC name of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 158134280) is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The canonical SMILES for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is COc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1.Cc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c(sc5c4c4ccccc4n5-c4ccccc4)c32)nc2ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccc(-c4cccnc4)cc23)cc1.c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c(sc6c5c5ccccc5n6-c5ccccc5)c43)nc3ccccc23)cc1.

What is the InChIKey of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The InChIKey is FTDSOZIWWXKFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5S.C42H28N4S.C41H26N4OS.C40H24N4OS/c1-3-12-28(13-4-1)41-36-26-29(30-14-11-25-46-27-30)21-24-37(36)47-45(48-41)50-38-19-9-7-17-32(38)33-22-23-35-40-34-18-8-10-20-39(34)49(31-15-5-2-6-16-31)44(40)51-43(35)42(33)50;1-25-13-12-14-26(2)36(25)38-30-18-6-9-20-33(30)43-42(44-38)46-34-21-10-7-17-28(34)29-23-24-32-37-31-19-8-11-22-35(31)45(27-15-4-3-5-16-27)41(37)47-40(32)39(29)46;1-46-27-21-19-25(20-22-27)37-30-14-5-8-16-33(30)42-41(43-37)45-34-17-9-6-13-28(34)29-23-24-32-36-31-15-7-10-18-35(31)44(26-11-3-2-4-12-26)40(36)47-39(32)38(29)45;1-3-13-25(14-4-1)43-34-22-12-9-19-30(34)35-31-24-23-28-27-17-8-11-21-33(27)44(36(28)37(31)46-39(35)43)40-41-32-20-10-7-18-29(32)38(42-40)45-26-15-5-2-6-16-26/h1-27H;3-24H,1-2H3;2-24H,1H3;1-24H.

What are the key properties of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 2522.07 g/mol, XLogP of 44.64, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-[4-(4-methoxyphenyl)quinazolin-2-yl]-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;3-(4-phenoxyquinazolin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21-phenyl-3-(4-phenyl-6-pyridin-3-ylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 158134280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).