10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]

C158H101N13S3 — CID 158884202

About 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]

10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] (PubChem CID 158884202) has the molecular formula C158H101N13S3 and a molecular weight of 2277.84 g/mol. Its IUPAC name is 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine].

Molecular Properties

• Compound Name: 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]
• PubChem CID: 158884202
• Molecular Formula: C158H101N13S3
• Molecular Weight: 2277.84 g/mol
• Exact Mass: 2275.75
• IUPAC Name: 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1
• InChI: InChI=1S/2C53H34N4S.C52H33N5S/c1-4-18-35(19-5-1)44-33-45(36-20-6-2-7-21-36)55-52(54-44)57-46-28-14-10-24-38(46)39-32-43-51(34-49(39)57)58-50-31-17-13-27-42(50)53(43)40-25-11-15-29-47(40)56(37-22-8-3-9-23-37)48-30-16-12-26-41(48)53;1-4-18-35(19-5-1)44-33-51(55-52(54-44)36-20-6-2-7-21-36)57-45-28-14-10-24-38(45)39-32-43-50(34-48(39)57)58-49-31-17-13-27-42(49)53(43)40-25-11-15-29-46(40)56(37-22-8-3-9-23-37)47-30-16-12-26-41(47)53;1-4-18-34(19-5-1)49-53-50(35-20-6-2-7-21-35)55-51(54-49)57-43-28-14-10-24-37(43)38-32-42-48(33-46(38)57)58-47-31-17-13-27-41(47)52(42)39-25-11-15-29-44(39)56(36-22-8-3-9-23-36)45-30-16-12-26-40(45)52/h2*1-34H;1-33H
• InChIKey: JDKHEQBCVPWCPA-UHFFFAOYSA-N
• XLogP: 40.01
• TPSA: 114.74 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.84
LogP ≤ 5	40.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]?

The IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] (CID 158884202) is 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine].

What is the SMILES notation for 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]?

The canonical SMILES for 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Sc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1.

What is the InChIKey of 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]?

The InChIKey is JDKHEQBCVPWCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C53H34N4S.C52H33N5S/c1-4-18-35(19-5-1)44-33-45(36-20-6-2-7-21-36)55-52(54-44)57-46-28-14-10-24-38(46)39-32-43-51(34-49(39)57)58-50-31-17-13-27-42(50)53(43)40-25-11-15-29-47(40)56(37-22-8-3-9-23-37)48-30-16-12-26-41(48)53;1-4-18-35(19-5-1)44-33-51(55-52(54-44)36-20-6-2-7-21-36)57-45-28-14-10-24-38(45)39-32-43-50(34-48(39)57)58-49-31-17-13-27-42(49)53(43)40-25-11-15-29-46(40)56(37-22-8-3-9-23-37)47-30-16-12-26-41(47)53;1-4-18-34(19-5-1)49-53-50(35-20-6-2-7-21-35)55-51(54-49)57-43-28-14-10-24-37(43)38-32-42-48(33-46(38)57)58-47-31-17-13-27-41(47)52(42)39-25-11-15-29-44(39)56(36-22-8-3-9-23-36)45-30-16-12-26-40(45)52/h2*1-34H;1-33H.

What are the key properties of 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]?

10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] has a molecular weight of 2277.84 g/mol, XLogP of 40.01, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine] is sourced from PubChem (CID 158884202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).