9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

C36H21NS — CID 126737970

About 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 126737970) has the molecular formula C36H21NS and a molecular weight of 499.64 g/mol. Its IUPAC name is 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 126737970
• Molecular Formula: C36H21NS
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.14
• IUPAC Name: 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc2cc(-n3c4ccccc4c4c5ccc6c7ccccc7sc6c5c5ccccc5c43)ccc2c1
• InChI: InChI=1S/C36H21NS/c1-2-10-23-21-24(18-17-22(23)9-1)37-31-15-7-5-14-29(31)33-30-20-19-28-25-11-6-8-16-32(25)38-36(28)34(30)26-12-3-4-13-27(26)35(33)37/h1-21H
• InChIKey: IZZIOZRZJXFPFQ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (CID 126737970) is 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc2cc(-n3c4ccccc4c4c5ccc6c7ccccc7sc6c5c5ccccc5c43)ccc2c1.

What is the InChIKey of 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is IZZIOZRZJXFPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NS/c1-2-10-23-21-24(18-17-22(23)9-1)37-31-15-7-5-14-29(31)33-30-20-19-28-25-11-6-8-16-32(25)38-36(28)34(30)26-12-3-4-13-27(26)35(33)37/h1-21H.

What are the key properties of 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 499.64 g/mol, XLogP of 10.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 126737970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).