3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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

C144H85N13O2S8 — CID 158602668

About 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 158602668) has the molecular formula C144H85N13O2S8 and a molecular weight of 2285.89 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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: 158602668
• Molecular Formula: C144H85N13O2S8
• Molecular Weight: 2285.89 g/mol
• Exact Mass: 2283.47
• IUPAC Name: 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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: COc1ccc(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1.Cc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c5sc6ccccc6c5sc4c32)nc2ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccc(-c4cccnc4)cc23)cc1.c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C39H22N4S2.C36H23N3S2.C35H21N3OS2.C34H19N3OS2/c1-2-9-23(10-3-1)34-30-21-24(25-11-8-20-40-22-25)16-19-31(30)41-39(42-34)43-32-14-6-4-12-26(32)27-17-18-29-36(35(27)43)45-37-28-13-5-7-15-33(28)44-38(29)37;1-20-10-9-11-21(2)30(20)31-24-13-3-6-15-27(24)37-36(38-31)39-28-16-7-4-12-22(28)23-18-19-26-33(32(23)39)41-34-25-14-5-8-17-29(25)40-35(26)34;1-39-21-16-14-20(15-17-21)30-24-9-2-5-11-27(24)36-35(37-30)38-28-12-6-3-8-22(28)23-18-19-26-32(31(23)38)41-33-25-10-4-7-13-29(25)40-34(26)33;1-2-10-20(11-3-1)38-33-23-13-4-7-15-26(23)35-34(36-33)37-27-16-8-5-12-21(27)22-18-19-25-30(29(22)37)40-31-24-14-6-9-17-28(24)39-32(25)31/h1-22H;3-19H,1-2H3;2-19H,1H3;1-19H
• InChIKey: HVVHVQUEGGHKNC-UHFFFAOYSA-N
• XLogP: 41.72
• TPSA: 154.19 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2285.89
LogP ≤ 5	41.72
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]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 158602668) is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 COc1ccc(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1.Cc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c5sc6ccccc6c5sc4c32)nc2ccccc12.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccc(-c4cccnc4)cc23)cc1.c1ccc(Oc2nc(-n3c4ccccc4c4ccc5c6sc7ccccc7c6sc5c43)nc3ccccc23)cc1.

What is the InChIKey of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 HVVHVQUEGGHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S2.C36H23N3S2.C35H21N3OS2.C34H19N3OS2/c1-2-9-23(10-3-1)34-30-21-24(25-11-8-20-40-22-25)16-19-31(30)41-39(42-34)43-32-14-6-4-12-26(32)27-17-18-29-36(35(27)43)45-37-28-13-5-7-15-33(28)44-38(29)37;1-20-10-9-11-21(2)30(20)31-24-13-3-6-15-27(24)37-36(38-31)39-28-16-7-4-12-22(28)23-18-19-26-33(32(23)39)41-34-25-14-5-8-17-29(25)40-35(26)34;1-39-21-16-14-20(15-17-21)30-24-9-2-5-11-27(24)36-35(37-30)38-28-12-6-3-8-22(28)23-18-19-26-32(31(23)38)41-33-25-10-4-7-13-29(25)40-34(26)33;1-2-10-20(11-3-1)38-33-23-13-4-7-15-26(23)35-34(36-33)37-27-16-8-5-12-21(27)22-18-19-25-30(29(22)37)40-31-24-14-6-9-17-28(24)39-32(25)31/h1-22H;3-19H,1-2H3;2-19H,1H3;1-19H.

What are the key properties of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-(2,6-dimethylphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 2285.89 g/mol, XLogP of 41.72, 11 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]-15,23-dithia-3-azahexacyclo[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-(4-methoxyphenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[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-phenoxyquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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-phenyl-6-pyridin-3-ylquinazolin-2-yl)-15,23-dithia-3-azahexacyclo[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 158602668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).