24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C48H29N3S — CID 122548782

About 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 122548782) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 122548782
• Molecular Formula: C48H29N3S
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.21
• IUPAC Name: 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1
• InChI: InChI=1S/C48H29N3S/c1-2-14-32(15-3-1)40-29-41(33-27-25-31(26-28-33)35-22-12-16-30-13-4-5-17-34(30)35)50-48(49-40)51-42-23-10-8-20-38(42)44-36-18-6-7-19-37(36)45-39-21-9-11-24-43(39)52-47(45)46(44)51/h1-29H
• InChIKey: IVDLLZMBSBPCFX-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 122548782) is 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc(-c2cc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1.

What is the InChIKey of 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is IVDLLZMBSBPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-2-14-32(15-3-1)40-29-41(33-27-25-31(26-28-33)35-22-12-16-30-13-4-5-17-34(30)35)50-48(49-40)51-42-23-10-8-20-38(42)44-36-18-6-7-19-37(36)45-39-21-9-11-24-43(39)52-47(45)46(44)51/h1-29H.

What are the key properties of 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 679.85 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 122548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).