3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole

C55H34N2O — CID 170245611

About 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole

3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole (PubChem CID 170245611) has the molecular formula C55H34N2O and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
• PubChem CID: 170245611
• Molecular Formula: C55H34N2O
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.27
• IUPAC Name: 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
• SMILES: c1ccc2c(c#1)-c1c(cccc1-n1c3c(c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc41)C=CCC3)OC2
• InChI: InChI=1S/C55H34N2O/c1-2-13-38-36(12-1)33-58-54-23-11-22-53(55(38)54)57-50-21-10-8-19-45(50)48-31-35(25-29-52(48)57)34-24-28-51-47(30-34)44-18-7-9-20-49(44)56(51)37-26-27-43-41-16-4-3-14-39(41)40-15-5-6-17-42(40)46(43)32-37/h1,3-9,11-12,14-20,22-32H,10,21,33H2
• InChIKey: VPURKKGQZKXQBU-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole?

The IUPAC name of 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole (CID 170245611) is 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole.

What is the SMILES notation for 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole?

The canonical SMILES for 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole is c1ccc2c(c#1)-c1c(cccc1-n1c3c(c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc41)C=CCC3)OC2.

What is the InChIKey of 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole?

The InChIKey is VPURKKGQZKXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O/c1-2-13-38-36(12-1)33-58-54-23-11-22-53(55(38)54)57-50-21-10-8-19-45(50)48-31-35(25-29-52(48)57)34-24-28-51-47(30-34)44-18-7-9-20-49(44)56(51)37-26-27-43-41-16-4-3-14-39(41)40-15-5-6-17-42(40)46(43)32-37/h1,3-9,11-12,14-20,22-32H,10,21,33H2.

What are the key properties of 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole?

3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole has a molecular weight of 738.89 g/mol, XLogP of 13.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 170245611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).