24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C50H29N3S2 — CID 118543861

About 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 118543861) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 118543861
• Molecular Formula: C50H29N3S2
• Molecular Weight: 735.94 g/mol
• Exact Mass: 735.18
• IUPAC Name: 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4sc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C50H29N3S2/c1-3-15-30(16-4-1)32-27-33(31-17-5-2-6-18-31)29-34(28-32)46-44-38-22-10-14-26-42(38)55-49(44)52-50(51-46)53-40-24-12-9-21-37(40)43-35-19-7-8-20-36(35)48-45(47(43)53)39-23-11-13-25-41(39)54-48/h1-29H
• InChIKey: MVQMMHXMZDAKPP-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.94
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 118543861) is 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4sc5ccccc5c34)c2)cc1.

What is the InChIKey of 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is MVQMMHXMZDAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2/c1-3-15-30(16-4-1)32-27-33(31-17-5-2-6-18-31)29-34(28-32)46-44-38-22-10-14-26-42(38)55-49(44)52-50(51-46)53-40-24-12-9-21-37(40)43-35-19-7-8-20-36(35)48-45(47(43)53)39-23-11-13-25-41(39)54-48/h1-29H.

What are the key properties of 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 735.94 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118543861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).