10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

C50H26N4S2 — CID 167271813

About 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 167271813) has the molecular formula C50H26N4S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• PubChem CID: 167271813
• Molecular Formula: C50H26N4S2
• Molecular Weight: 746.92 g/mol
• Exact Mass: 746.16
• IUPAC Name: 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc6sc7ccc8c9ccccc9n9c%10cccc4c%10c5c6c7c89)nc4sc5ccccc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C50H26N4S2/c1-2-11-27(12-3-1)28-21-22-32(30-14-5-4-13-29(28)30)47-42-34-16-7-9-20-39(34)56-49(42)52-50(51-47)54-37-19-10-18-36-43(37)44-38(54)24-26-40-45(44)46-41(55-40)25-23-33-31-15-6-8-17-35(31)53(36)48(33)46/h1-26H
• InChIKey: AYQDSAQFUGPKQA-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 35.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.92
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The IUPAC name of 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (CID 167271813) is 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

What is the SMILES notation for 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The canonical SMILES for 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccc6sc7ccc8c9ccccc9n9c%10cccc4c%10c5c6c7c89)nc4sc5ccccc5c34)c3ccccc23)cc1.

What is the InChIKey of 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

The InChIKey is AYQDSAQFUGPKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4S2/c1-2-11-27(12-3-1)28-21-22-32(30-14-5-4-13-29(28)30)47-42-34-16-7-9-20-39(34)56-49(42)52-50(51-47)54-37-19-10-18-36-43(37)44-38(54)24-26-40-45(44)46-41(55-40)25-23-33-31-15-6-8-17-35(31)53(36)48(33)46/h1-26H.

What are the key properties of 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?

10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene has a molecular weight of 746.92 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 167271813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).