N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

C37H25NS — CID 118933581

About N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 118933581) has the molecular formula C37H25NS and a molecular weight of 515.68 g/mol. Its IUPAC name is N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

• Compound Name: N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
• PubChem CID: 118933581
• Molecular Formula: C37H25NS
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
• SMILES: CNc1ccc2c(c1)sc1c3ccc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3c3ccccc3c21
• InChI: InChI=1S/C37H25NS/c1-38-29-17-19-33-35(22-29)39-37-32-18-16-28(21-34(32)30-8-4-5-9-31(30)36(33)37)25-12-10-24(11-13-25)27-15-14-23-6-2-3-7-26(23)20-27/h2-22,38H,1H3
• InChIKey: USQSLBMFRZVAJE-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
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 N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The IUPAC name of N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (CID 118933581) is N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

What is the SMILES notation for N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The canonical SMILES for N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is CNc1ccc2c(c1)sc1c3ccc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3c3ccccc3c21.

What is the InChIKey of N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

The InChIKey is USQSLBMFRZVAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NS/c1-38-29-17-19-33-35(22-29)39-37-32-18-16-28(21-34(32)30-8-4-5-9-31(30)36(33)37)25-12-10-24(11-13-25)27-15-14-23-6-2-3-7-26(23)20-27/h2-22,38H,1H3.

What are the key properties of N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?

N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 515.68 g/mol, XLogP of 10.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-(4-naphthalen-2-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 118933581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).