3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one

C58H43N3O2 — CID 142288448

About 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one

3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one (PubChem CID 142288448) has the molecular formula C58H43N3O2 and a molecular weight of 814.00 g/mol. Its IUPAC name is 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
• PubChem CID: 142288448
• Molecular Formula: C58H43N3O2
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.34
• IUPAC Name: 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
• SMILES: C=C/C=C(\C=C)N(c1ccc2c(c1)C(C)(C)c1ccccc1N2c1cccc(-c2ccc3c(=O)c4ccccc4oc3c2)c1)c1ccc2c3ccccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C58H43N3O2/c1-5-17-40(6-2)59(44-29-32-46-45-22-10-13-25-51(45)60(54(46)37-44)41-19-8-7-9-20-41)43-30-33-53-50(36-43)58(3,4)49-24-12-14-26-52(49)61(53)42-21-16-18-38(34-42)39-28-31-48-56(35-39)63-55-27-15-11-23-47(55)57(48)62/h5-37H,1-2H2,3-4H3/b40-17+
• InChIKey: KDSYPGKGSWDMPA-ZRUDIRFBSA-N
• XLogP: 15.21
• TPSA: 41.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one?

The IUPAC name of 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one (CID 142288448) is 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one.

What is the SMILES notation for 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one?

The canonical SMILES for 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one is C=C/C=C(\C=C)N(c1ccc2c(c1)C(C)(C)c1ccccc1N2c1cccc(-c2ccc3c(=O)c4ccccc4oc3c2)c1)c1ccc2c3ccccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one?

The InChIKey is KDSYPGKGSWDMPA-ZRUDIRFBSA-N. The full InChI is InChI=1S/C58H43N3O2/c1-5-17-40(6-2)59(44-29-32-46-45-22-10-13-25-51(45)60(54(46)37-44)41-19-8-7-9-20-41)43-30-33-53-50(36-43)58(3,4)49-24-12-14-26-52(49)61(53)42-21-16-18-38(34-42)39-28-31-48-56(35-39)63-55-27-15-11-23-47(55)57(48)62/h5-37H,1-2H2,3-4H3/b40-17+.

What are the key properties of 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one?

3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one has a molecular weight of 814.00 g/mol, XLogP of 15.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one is sourced from PubChem (CID 142288448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).