3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

C52H29N3S2 — CID 138623862

About 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (PubChem CID 138623862) has the molecular formula C52H29N3S2 and a molecular weight of 759.96 g/mol. Its IUPAC name is 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
• PubChem CID: 138623862
• Molecular Formula: C52H29N3S2
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.18
• IUPAC Name: 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
• SMILES: c1ccc(-c2ccc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7sc6c53)sc3ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C52H29N3S2/c1-2-14-30(15-3-1)33-26-27-38(35-19-7-6-18-34(33)35)47-51(54-52-48(53-47)40-23-11-13-25-43(40)57-52)55-42-24-12-10-22-39(42)45-36-20-8-9-21-37(36)46-41-28-31-16-4-5-17-32(31)29-44(41)56-50(46)49(45)55/h1-29H
• InChIKey: IDQHJQCIUMFXMX-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The IUPAC name of 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (CID 138623862) is 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

What is the SMILES notation for 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The canonical SMILES for 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is c1ccc(-c2ccc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7sc6c53)sc3ccccc34)c3ccccc23)cc1.

What is the InChIKey of 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The InChIKey is IDQHJQCIUMFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S2/c1-2-14-30(15-3-1)33-26-27-38(35-19-7-6-18-34(33)35)47-51(54-52-48(53-47)40-23-11-13-25-43(40)57-52)55-42-24-12-10-22-39(42)45-36-20-8-9-21-37(36)46-41-28-31-16-4-5-17-32(31)29-44(41)56-50(46)49(45)55/h1-29H.

What are the key properties of 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene has a molecular weight of 759.96 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 138623862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).