12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C142H81N9S5 — CID 159179267

About 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 159179267) has the molecular formula C142H81N9S5 and a molecular weight of 2073.61 g/mol. Its IUPAC name is 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
• PubChem CID: 159179267
• Molecular Formula: C142H81N9S5
• Molecular Weight: 2073.61 g/mol
• Exact Mass: 2071.52
• IUPAC Name: 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
• SMILES: c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4cc5sc6ccccc6c5cc4c4ccc5ccccc5c43)n2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5cc6sc7ccc8ccccc8c7c6cc54)nc4c3sc3ccccc34)c2)cc1.c1ccc2cc3c(cc2c1)sc1cc2c(cc13)c1cc(-c3ccc4sc5ccc6ccccc6c5c4c3)ccc1n2-c1nc(-c2cccc3ccccc23)c2ccccc2n1
• InChI: InChI=1S/C56H31N3S2.C44H25N3S2.C42H25N3S/c1-2-13-35-29-52-44(27-34(35)12-1)45-30-43-42-26-36(37-22-24-50-46(28-37)54-39-16-6-4-11-33(39)21-25-51(54)60-50)20-23-48(42)59(49(43)31-53(45)61-52)56-57-47-19-8-7-17-41(47)55(58-56)40-18-9-14-32-10-3-5-15-38(32)40;1-2-11-26(12-3-1)28-14-10-15-29(23-28)41-43-42(32-18-7-9-20-37(32)49-43)46-44(45-41)47-35-19-8-6-17-31(35)33-25-39-34(24-36(33)47)40-30-16-5-4-13-27(30)21-22-38(40)48-39;1-2-12-28(13-3-1)36-24-37(30-19-18-26-10-4-5-14-29(26)22-30)44-42(43-36)45-38-25-40-35(32-16-8-9-17-39(32)46-40)23-34(38)33-21-20-27-11-6-7-15-31(27)41(33)45/h1-31H;1-25H;1-25H
• InChIKey: KMRILXNVDVFVFE-UHFFFAOYSA-N
• XLogP: 40.63
• TPSA: 92.13 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.61
LogP ≤ 5	40.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The IUPAC name of 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 159179267) is 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The canonical SMILES for 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-n3c4cc5sc6ccccc6c5cc4c4ccc5ccccc5c43)n2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5cc6sc7ccc8ccccc8c7c6cc54)nc4c3sc3ccccc34)c2)cc1.c1ccc2cc3c(cc2c1)sc1cc2c(cc13)c1cc(-c3ccc4sc5ccc6ccccc6c5c4c3)ccc1n2-c1nc(-c2cccc3ccccc23)c2ccccc2n1.

What is the InChIKey of 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The InChIKey is KMRILXNVDVFVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N3S2.C44H25N3S2.C42H25N3S/c1-2-13-35-29-52-44(27-34(35)12-1)45-30-43-42-26-36(37-22-24-50-46(28-37)54-39-16-6-4-11-33(39)21-25-51(54)60-50)20-23-48(42)59(49(43)31-53(45)61-52)56-57-47-19-8-7-17-41(47)55(58-56)40-18-9-14-32-10-3-5-15-38(32)40;1-2-11-26(12-3-1)28-14-10-15-29(23-28)41-43-42(32-18-7-9-20-37(32)49-43)46-44(45-41)47-35-19-8-6-17-31(35)33-25-39-34(24-36(33)47)40-30-16-5-4-13-27(30)21-22-38(40)48-39;1-2-12-28(13-3-1)36-24-37(30-19-18-26-10-4-5-14-29(26)22-30)44-42(43-36)45-38-25-40-35(32-16-8-9-17-39(32)46-40)23-34(38)33-21-20-27-11-6-7-15-31(27)41(33)45/h1-31H;1-25H;1-25H.

What are the key properties of 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 2073.61 g/mol, XLogP of 40.63, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 159179267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).