10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine

C67H46N2S2 — CID 89111189

About 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine

10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine (PubChem CID 89111189) has the molecular formula C67H46N2S2 and a molecular weight of 943.25 g/mol. Its IUPAC name is 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine.

Molecular Properties

• Compound Name: 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
• PubChem CID: 89111189
• Molecular Formula: C67H46N2S2
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.31
• IUPAC Name: 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(C=CCC6)Sc6ccccc65)ccc4c(-c4cc5ccccc5c5ccccc45)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21
• InChI: InChI=1S/C67H46N2S2/c1-67(2)55-22-8-7-21-48(55)49-34-31-42(38-56(49)67)65-50-35-32-44(69-59-25-11-15-29-63(59)71-64-30-16-12-26-60(64)69)40-54(50)66(52-37-41-17-3-4-18-45(41)46-19-5-6-20-47(46)52)51-36-33-43(39-53(51)65)68-57-23-9-13-27-61(57)70-62-28-14-10-24-58(62)68/h3-9,11-23,25-40H,10,24H2,1-2H3
• InChIKey: VXQYAGIIVCPBJC-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine?

The IUPAC name of 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine (CID 89111189) is 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine.

What is the SMILES notation for 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine?

The canonical SMILES for 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(C=CCC6)Sc6ccccc65)ccc4c(-c4cc5ccccc5c5ccccc45)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)cc21.

What is the InChIKey of 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine?

The InChIKey is VXQYAGIIVCPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2S2/c1-67(2)55-22-8-7-21-48(55)49-34-31-42(38-56(49)67)65-50-35-32-44(69-59-25-11-15-29-63(59)71-64-30-16-12-26-60(64)69)40-54(50)66(52-37-41-17-3-4-18-45(41)46-19-5-6-20-47(46)52)51-36-33-43(39-53(51)65)68-57-23-9-13-27-61(57)70-62-28-14-10-24-58(62)68/h3-9,11-23,25-40H,10,24H2,1-2H3.

What are the key properties of 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine?

10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine has a molecular weight of 943.25 g/mol, XLogP of 19.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine is sourced from PubChem (CID 89111189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).