2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine

C59H33N3OS — CID 163425543

About 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine

2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 163425543) has the molecular formula C59H33N3OS and a molecular weight of 832.00 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 163425543
• Molecular Formula: C59H33N3OS
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.23
• IUPAC Name: 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccc5ccccc5c34)nc(-c3ccccc3-c3cc4c5ccccc5c5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1
• InChI: InChI=1S/C59H33N3OS/c1-2-15-35(16-3-1)57-60-58(38-26-28-46-52(32-38)64-51-29-27-34-14-6-7-19-39(34)53(46)51)62-59(61-57)45-25-13-11-23-43(45)48-33-47-42-22-9-8-20-40(42)41-21-10-12-24-44(41)54(47)56-55(48)49-30-36-17-4-5-18-37(36)31-50(49)63-56/h1-33H
• InChIKey: AMELINNQDPCUKX-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 163425543) is 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccc5ccccc5c34)nc(-c3ccccc3-c3cc4c5ccccc5c5ccccc5c4c4oc5cc6ccccc6cc5c34)n2)cc1.

What is the InChIKey of 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is AMELINNQDPCUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N3OS/c1-2-15-35(16-3-1)57-60-58(38-26-28-46-52(32-38)64-51-29-27-34-14-6-7-19-39(34)53(46)51)62-59(61-57)45-25-13-11-23-43(45)48-33-47-42-22-9-8-20-40(42)41-21-10-12-24-44(41)54(47)56-55(48)49-30-36-17-4-5-18-37(36)31-50(49)63-56/h1-33H.

What are the key properties of 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 832.00 g/mol, XLogP of 16.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163425543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).