2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline

C36H20N2S — CID 171057171

About 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline

2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 171057171) has the molecular formula C36H20N2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 171057171
• Molecular Formula: C36H20N2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc4ccc(-c5ccc6ccc7cccc8sc5c6c78)cc4c3)nc12
• InChI: InChI=1S/C36H20N2S/c1-3-22-8-9-23-14-16-29(36-33(23)32(22)31(5-1)39-36)26-12-6-21-7-13-27(20-28(21)19-26)30-17-15-25-11-10-24-4-2-18-37-34(24)35(25)38-30/h1-20H
• InChIKey: WHZXARRHGNQCMY-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline (CID 171057171) is 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc4ccc(-c5ccc6ccc7cccc8sc5c6c78)cc4c3)nc12.

What is the InChIKey of 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is WHZXARRHGNQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2S/c1-3-22-8-9-23-14-16-29(36-33(23)32(22)31(5-1)39-36)26-12-6-21-7-13-27(20-28(21)19-26)30-17-15-25-11-10-24-4-2-18-37-34(24)35(25)38-30/h1-20H.

What are the key properties of 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline?

2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 512.64 g/mol, XLogP of 10.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 171057171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).