5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole

C65H40N4S — CID 155474597

About 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole

5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole (PubChem CID 155474597) has the molecular formula C65H40N4S and a molecular weight of 909.13 g/mol. Its IUPAC name is 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
• PubChem CID: 155474597
• Molecular Formula: C65H40N4S
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.30
• IUPAC Name: 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc(C2N=C(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5sc6cc7ccccc7cc6c45)c3)N=C(c3cccc4c5ccccc5c5ccccc5c34)N2)cc1
• InChI: InChI=1S/C65H40N4S/c1-2-16-39(17-3-1)63-66-64(68-65(67-63)52-29-14-27-50-47-23-9-8-22-45(47)46-24-10-11-26-49(46)61(50)52)44-32-33-57(69-56-30-13-12-25-48(56)53-34-40-18-4-6-20-42(40)37-58(53)69)54(36-44)51-28-15-31-59-62(51)55-35-41-19-5-7-21-43(41)38-60(55)70-59/h1-38,63H,(H,66,67,68)
• InChIKey: SIFKTUFLMIQVSF-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	1
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 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole?

The IUPAC name of 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole (CID 155474597) is 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole is c1ccc(C2N=C(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5sc6cc7ccccc7cc6c45)c3)N=C(c3cccc4c5ccccc5c5ccccc5c34)N2)cc1.

What is the InChIKey of 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole?

The InChIKey is SIFKTUFLMIQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4S/c1-2-16-39(17-3-1)63-66-64(68-65(67-63)52-29-14-27-50-47-23-9-8-22-45(47)46-24-10-11-26-49(46)61(50)52)44-32-33-57(69-56-30-13-12-25-48(56)53-34-40-18-4-6-20-42(40)37-58(53)69)54(36-44)51-28-15-31-59-62(51)55-35-41-19-5-7-21-43(41)38-60(55)70-59/h1-38,63H,(H,66,67,68).

What are the key properties of 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole?

5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 909.13 g/mol, XLogP of 17.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-naphtho[2,3-b][1]benzothiol-1-yl-4-(2-phenyl-6-triphenylen-1-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155474597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).