5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

C53H32N4S — CID 163514642

About 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163514642) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
• PubChem CID: 163514642
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C53H32N4S/c1-2-14-33(15-3-1)45-32-46(55-53(54-45)34-26-28-35(29-27-34)57-47-23-11-8-18-39(47)40-19-9-12-24-48(40)57)38-30-31-42(37-17-5-4-16-36(37)38)50-41-20-6-7-21-43(41)52-51(56-50)44-22-10-13-25-49(44)58-52/h1-32H
• InChIKey: ZYKVCBAIJYBDEB-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?

The IUPAC name of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163514642) is 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.

What is the SMILES notation for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?

The canonical SMILES for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.

What is the InChIKey of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?

The InChIKey is ZYKVCBAIJYBDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c1-2-14-33(15-3-1)45-32-46(55-53(54-45)34-26-28-35(29-27-34)57-47-23-11-8-18-39(47)40-19-9-12-24-48(40)57)38-30-31-42(37-17-5-4-16-36(37)38)50-41-20-6-7-21-43(41)52-51(56-50)44-22-10-13-25-49(44)58-52/h1-32H.

What are the key properties of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?

5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 756.93 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163514642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).