5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C45H27NS — CID 129134302

About 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134302) has the molecular formula C45H27NS and a molecular weight of 613.79 g/mol. Its IUPAC name is 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• PubChem CID: 129134302
• Molecular Formula: C45H27NS
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.19
• IUPAC Name: 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C45H27NS/c1-2-12-31-27-32(26-21-28(31)11-1)42-35-15-5-3-13-33(35)41(34-14-4-6-16-36(34)42)29-22-24-30(25-23-29)44-38-18-8-7-17-37(38)43-39-19-9-10-20-40(39)47-45(43)46-44/h1-27H
• InChIKey: QQAJZLJEDCRFAF-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The IUPAC name of 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 129134302) is 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

What is the SMILES notation for 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The canonical SMILES for 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)c4ccccc34)ccc2c1.

What is the InChIKey of 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The InChIKey is QQAJZLJEDCRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS/c1-2-12-31-27-32(26-21-28(31)11-1)42-35-15-5-3-13-33(35)41(34-14-4-6-16-36(34)42)29-22-24-30(25-23-29)44-38-18-8-7-17-37(38)43-39-19-9-10-20-40(39)47-45(43)46-44/h1-27H.

What are the key properties of 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 613.79 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).