3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one

C68H46N2O3 — CID 142288465

About 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one

3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one (PubChem CID 142288465) has the molecular formula C68H46N2O3 and a molecular weight of 939.13 g/mol. Its IUPAC name is 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one
• PubChem CID: 142288465
• Molecular Formula: C68H46N2O3
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.35
• IUPAC Name: 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one
• SMILES: C=C/C=C(\C=C)N(c1ccc2c(c1)N(c1ccccc1)c1ccc(-c3ccc(-c4ccc5c(=O)c6ccccc6oc5c4)cc3)cc1C2(c1ccccc1)c1ccccc1)c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C68H46N2O3/c1-3-18-51(4-2)69(54-35-38-56-55-25-14-16-27-63(55)72-66(56)44-54)53-36-39-59-62(43-53)70(52-23-12-7-13-24-52)61-40-34-47(41-60(61)68(59,49-19-8-5-9-20-49)50-21-10-6-11-22-50)45-29-31-46(32-30-45)48-33-37-58-65(42-48)73-64-28-17-15-26-57(64)67(58)71/h3-44H,1-2H2/b51-18+
• InChIKey: GRPCIAZTGSSIRC-PARJSZICSA-N
• XLogP: 17.74
• TPSA: 49.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	17.74
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-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one?

The IUPAC name of 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one (CID 142288465) is 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one.

What is the SMILES notation for 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one?

The canonical SMILES for 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one is C=C/C=C(\C=C)N(c1ccc2c(c1)N(c1ccccc1)c1ccc(-c3ccc(-c4ccc5c(=O)c6ccccc6oc5c4)cc3)cc1C2(c1ccccc1)c1ccccc1)c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one?

The InChIKey is GRPCIAZTGSSIRC-PARJSZICSA-N. The full InChI is InChI=1S/C68H46N2O3/c1-3-18-51(4-2)69(54-35-38-56-55-25-14-16-27-63(55)72-66(56)44-54)53-36-39-59-62(43-53)70(52-23-12-7-13-24-52)61-40-34-47(41-60(61)68(59,49-19-8-5-9-20-49)50-21-10-6-11-22-50)45-29-31-46(32-30-45)48-33-37-58-65(42-48)73-64-28-17-15-26-57(64)67(58)71/h3-44H,1-2H2/b51-18+.

What are the key properties of 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one?

3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one has a molecular weight of 939.13 g/mol, XLogP of 17.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one is sourced from PubChem (CID 142288465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).