10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine

C58H41N3OS — CID 89111120

About 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine

10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine (PubChem CID 89111120) has the molecular formula C58H41N3OS and a molecular weight of 828.05 g/mol. Its IUPAC name is 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine.

Molecular Properties

• Compound Name: 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
• PubChem CID: 89111120
• Molecular Formula: C58H41N3OS
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.30
• IUPAC Name: 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)Oc6ccccc65)ccc4c(-c4ccccn4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21
• InChI: InChI=1S/C58H41N3OS/c1-58(2)45-16-4-3-15-39(45)40-29-26-36(33-46(40)58)56-41-30-27-38(61-50-20-7-11-24-54(50)63-55-25-12-8-21-51(55)61)35-44(41)57(47-17-13-14-32-59-47)42-31-28-37(34-43(42)56)60-48-18-5-9-22-52(48)62-53-23-10-6-19-49(53)60/h3-9,11-22,24-35H,10,23H2,1-2H3
• InChIKey: YJPBHRUUGXHNIS-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 28.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine?

The IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine (CID 89111120) is 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine.

What is the SMILES notation for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine?

The canonical SMILES for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)Oc6ccccc65)ccc4c(-c4ccccn4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21.

What is the InChIKey of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine?

The InChIKey is YJPBHRUUGXHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3OS/c1-58(2)45-16-4-3-15-39(45)40-29-26-36(33-46(40)58)56-41-30-27-38(61-50-20-7-11-24-54(50)63-55-25-12-8-21-51(55)61)35-44(41)57(47-17-13-14-32-59-47)42-31-28-37(34-43(42)56)60-48-18-5-9-22-52(48)62-53-23-10-6-19-49(53)60/h3-9,11-22,24-35H,10,23H2,1-2H3.

What are the key properties of 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine?

10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine has a molecular weight of 828.05 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine is sourced from PubChem (CID 89111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).