5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole

C65H40N4O — CID 155475009

About 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole

5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole (PubChem CID 155475009) has the molecular formula C65H40N4O and a molecular weight of 893.06 g/mol. Its IUPAC name is 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole
• PubChem CID: 155475009
• Molecular Formula: C65H40N4O
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.32
• IUPAC Name: 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2N=C(c3c4ccccc4cc4ccccc34)NC(c3c4ccccc4cc4ccccc34)=N2)cc1-c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C65H40N4O/c1-2-17-40-38-58-54(36-39(40)16-1)50-26-11-13-30-56(50)69(58)57-33-32-45(37-55(57)53-29-15-28-52-51-27-12-14-31-59(51)70-62(52)53)63-66-64(60-46-22-7-3-18-41(46)34-42-19-4-8-23-47(42)60)68-65(67-63)61-48-24-9-5-20-43(48)35-44-21-6-10-25-49(44)61/h1-38,63H,(H,66,67,68)
• InChIKey: HCALWQOXKQWWCC-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 54.82 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	893.06
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole?

The IUPAC name of 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole (CID 155475009) is 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole?

The canonical SMILES for 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(C2N=C(c3c4ccccc4cc4ccccc34)NC(c3c4ccccc4cc4ccccc34)=N2)cc1-c1cccc2c1oc1ccccc12.

What is the InChIKey of 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole?

The InChIKey is HCALWQOXKQWWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4O/c1-2-17-40-38-58-54(36-39(40)16-1)50-26-11-13-30-56(50)69(58)57-33-32-45(37-55(57)53-29-15-28-52-51-27-12-14-31-59(51)70-62(52)53)63-66-64(60-46-22-7-3-18-41(46)34-42-19-4-8-23-47(42)60)68-65(67-63)61-48-24-9-5-20-43(48)35-44-21-6-10-25-49(44)61/h1-38,63H,(H,66,67,68).

What are the key properties of 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole?

5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole has a molecular weight of 893.06 g/mol, XLogP of 16.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,6-di(anthracen-9-yl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzofuran-4-ylphenyl]benzo[b]carbazole is sourced from PubChem (CID 155475009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).