3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one

C61H44N2O2 — CID 142288867

About 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one

3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one (PubChem CID 142288867) has the molecular formula C61H44N2O2 and a molecular weight of 837.03 g/mol. Its IUPAC name is 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one
• PubChem CID: 142288867
• Molecular Formula: C61H44N2O2
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.34
• IUPAC Name: 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)c3cc(-c5ccc6c(=O)c7ccccc7oc6c5)ccc3n4-c3ccccc3)cc21
• InChI: InChI=1S/C61H44N2O2/c1-60(2)51-19-11-8-16-43(51)45-28-24-41(35-53(45)60)62(42-25-29-46-44-17-9-12-20-52(44)61(3,4)54(46)36-42)40-26-31-56-50(34-40)49-32-37(23-30-55(49)63(56)39-14-6-5-7-15-39)38-22-27-48-58(33-38)65-57-21-13-10-18-47(57)59(48)64/h5-36H,1-4H3
• InChIKey: VFDHIRIXRKQCQC-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 38.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one?

The IUPAC name of 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one (CID 142288867) is 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one.

What is the SMILES notation for 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one?

The canonical SMILES for 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)c3cc(-c5ccc6c(=O)c7ccccc7oc6c5)ccc3n4-c3ccccc3)cc21.

What is the InChIKey of 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one?

The InChIKey is VFDHIRIXRKQCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2O2/c1-60(2)51-19-11-8-16-43(51)45-28-24-41(35-53(45)60)62(42-25-29-46-44-17-9-12-20-52(44)61(3,4)54(46)36-42)40-26-31-56-50(34-40)49-32-37(23-30-55(49)63(56)39-14-6-5-7-15-39)38-22-27-48-58(33-38)65-57-21-13-10-18-47(57)59(48)64/h5-36H,1-4H3.

What are the key properties of 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one?

3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one has a molecular weight of 837.03 g/mol, XLogP of 15.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-9-phenylcarbazol-3-yl]xanthen-9-one is sourced from PubChem (CID 142288867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).