3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine

C54H67NO — CID 126627534

About 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine

3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine (PubChem CID 126627534) has the molecular formula C54H67NO and a molecular weight of 746.14 g/mol. Its IUPAC name is 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine.

Molecular Properties

• Compound Name: 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine
• PubChem CID: 126627534
• Molecular Formula: C54H67NO
• Molecular Weight: 746.14 g/mol
• Exact Mass: 745.52
• IUPAC Name: 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine
• SMILES: CCCCCCC1(CCCCCC)c2cc(C(C)(C)CC)ccc2-c2ccc(C(C)(C)C(C)c3ccc4c(c3)Oc3cc(C)ccc3N4c3ccccc3)cc21
• InChI: InChI=1S/C54H67NO/c1-10-13-15-20-32-54(33-21-16-14-11-2)46-36-41(52(6,7)12-3)26-28-44(46)45-29-27-42(37-47(45)54)53(8,9)39(5)40-25-31-49-51(35-40)56-50-34-38(4)24-30-48(50)55(49)43-22-18-17-19-23-43/h17-19,22-31,34-37,39H,10-16,20-21,32-33H2,1-9H3
• InChIKey: XPEDAQHMASIKKJ-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.14
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine?

The IUPAC name of 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine (CID 126627534) is 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine.

What is the SMILES notation for 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine?

The canonical SMILES for 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine is CCCCCCC1(CCCCCC)c2cc(C(C)(C)CC)ccc2-c2ccc(C(C)(C)C(C)c3ccc4c(c3)Oc3cc(C)ccc3N4c3ccccc3)cc21.

What is the InChIKey of 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine?

The InChIKey is XPEDAQHMASIKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67NO/c1-10-13-15-20-32-54(33-21-16-14-11-2)46-36-41(52(6,7)12-3)26-28-44(46)45-29-27-42(37-47(45)54)53(8,9)39(5)40-25-31-49-51(35-40)56-50-34-38(4)24-30-48(50)55(49)43-22-18-17-19-23-43/h17-19,22-31,34-37,39H,10-16,20-21,32-33H2,1-9H3.

What are the key properties of 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine?

3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine has a molecular weight of 746.14 g/mol, XLogP of 16.55, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9,9-dihexyl-7-(2-methylbutan-2-yl)fluoren-2-yl]-3-methylbutan-2-yl]-7-methyl-10-phenylphenoxazine is sourced from PubChem (CID 126627534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).