12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C160H95N11S3 — CID 161367410

About 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 161367410) has the molecular formula C160H95N11S3 and a molecular weight of 2267.80 g/mol. Its IUPAC name is 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 161367410
• Molecular Formula: C160H95N11S3
• Molecular Weight: 2267.80 g/mol
• Exact Mass: 2265.69
• IUPAC Name: 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cc4ccccc4c4c3sc3ccccc34)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3cc4ccccc4c4c3sc3ccccc34)nc(-n3c4cc(-c5ccccc5)c5ccccc5c4c4c5ccccc5c(-c5ccccc5)cc43)n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)nc(-c3cc4ccccc4c4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H34N4S.C52H31N3S.C51H30N4S/c1-4-18-35(19-5-1)45-33-48-52(42-28-14-12-26-40(42)45)53-43-29-15-13-27-41(43)46(36-20-6-2-7-21-36)34-49(53)61(48)57-59-55(37-22-8-3-9-23-37)58-56(60-57)47-32-38-24-10-11-25-39(38)51-44-30-16-17-31-50(44)62-54(47)51;1-2-14-34(15-3-1)43-31-44(42-30-36-16-6-9-19-40(36)48-41-20-10-11-21-47(41)56-51(42)48)54-52(53-43)35-22-26-37(27-23-35)55-45-28-24-32-12-4-7-17-38(32)49(45)50-39-18-8-5-13-33(39)25-29-46(50)55;1-2-14-33(15-3-1)49-52-50(54-51(53-49)41-30-35-16-6-9-19-39(35)45-40-20-10-11-21-44(40)56-48(41)45)34-22-26-36(27-23-34)55-42-28-24-31-12-4-7-17-37(31)46(42)47-38-18-8-5-13-32(38)25-29-43(47)55/h1-34H;1-31H;1-30H
• InChIKey: VPZNGMKPDPEVRF-UHFFFAOYSA-N
• XLogP: 43.66
• TPSA: 117.91 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.80
LogP ≤ 5	43.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 161367410) is 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3cc4ccccc4c4c3sc3ccccc34)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)n2)cc1.c1ccc(-c2nc(-c3cc4ccccc4c4c3sc3ccccc34)nc(-n3c4cc(-c5ccccc5)c5ccccc5c4c4c5ccccc5c(-c5ccccc5)cc43)n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)nc(-c3cc4ccccc4c4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is VPZNGMKPDPEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S.C52H31N3S.C51H30N4S/c1-4-18-35(19-5-1)45-33-48-52(42-28-14-12-26-40(42)45)53-43-29-15-13-27-41(43)46(36-20-6-2-7-21-36)34-49(53)61(48)57-59-55(37-22-8-3-9-23-37)58-56(60-57)47-32-38-24-10-11-25-39(38)51-44-30-16-17-31-50(44)62-54(47)51;1-2-14-34(15-3-1)43-31-44(42-30-36-16-6-9-19-40(36)48-41-20-10-11-21-47(41)56-51(42)48)54-52(53-43)35-22-26-37(27-23-35)55-45-28-24-32-12-4-7-17-38(32)49(45)50-39-18-8-5-13-33(39)25-29-46(50)55;1-2-14-33(15-3-1)49-52-50(54-51(53-49)41-30-35-16-6-9-19-39(35)45-40-20-10-11-21-44(40)56-48(41)45)34-22-26-36(27-23-34)55-42-28-24-31-12-4-7-17-37(31)46(42)47-38-18-8-5-13-32(38)25-29-43(47)55/h1-34H;1-31H;1-30H.

What are the key properties of 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2267.80 g/mol, XLogP of 43.66, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 161367410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).