10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine

C69H46N2S2 — CID 59220851

About 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine

10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine (PubChem CID 59220851) has the molecular formula C69H46N2S2 and a molecular weight of 967.28 g/mol. Its IUPAC name is 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine.

Molecular Properties

• Compound Name: 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
• PubChem CID: 59220851
• Molecular Formula: C69H46N2S2
• Molecular Weight: 967.28 g/mol
• Exact Mass: 966.31
• IUPAC Name: 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4c5ccc(N6c7ccccc7Sc7ccccc76)cc5c(-c5ccc6ccccc6c5)c5ccc(N6c7ccccc7Sc7ccccc76)cc45)cc3)ccc21
• InChI: InChI=1S/C69H46N2S2/c1-69(2)57-18-6-5-17-51(57)54-40-47(33-38-58(54)69)44-27-30-45(31-28-44)67-52-36-34-50(71-61-21-9-13-25-65(61)73-66-26-14-10-22-62(66)71)42-56(52)68(48-32-29-43-15-3-4-16-46(43)39-48)53-37-35-49(41-55(53)67)70-59-19-7-11-23-63(59)72-64-24-12-8-20-60(64)70/h3-42H,1-2H3
• InChIKey: SIMAKHWWCRQMMC-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.28
LogP ≤ 5	20.32
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 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine?

The IUPAC name of 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine (CID 59220851) is 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine.

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

The canonical SMILES for 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4c5ccc(N6c7ccccc7Sc7ccccc76)cc5c(-c5ccc6ccccc6c5)c5ccc(N6c7ccccc7Sc7ccccc76)cc45)cc3)ccc21.

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

The InChIKey is SIMAKHWWCRQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N2S2/c1-69(2)57-18-6-5-17-51(57)54-40-47(33-38-58(54)69)44-27-30-45(31-28-44)67-52-36-34-50(71-61-21-9-13-25-65(61)73-66-26-14-10-22-62(66)71)42-56(52)68(48-32-29-43-15-3-4-16-46(43)39-48)53-37-35-49(41-55(53)67)70-59-19-7-11-23-63(59)72-64-24-12-8-20-60(64)70/h3-42H,1-2H3.

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

10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine has a molecular weight of 967.28 g/mol, XLogP of 20.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine is sourced from PubChem (CID 59220851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).