2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine

C52H37NS — CID 59196364

IUPAC2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5cccc6ccccc56)ccc34)cc21
InChIInChI=1S/C52H37NS/c1-52(2)44-20-9-8-16-38(44)39-26-24-34(30-45(39)52)51-41-18-7-6-17-40(41)50(35-25-28-49-47(31-35)53(3)46-21-10-11-22-48(46)54-49)42-27-23-33(29-43(42)51)37-19-12-14-32-13-4-5-15-36(32)37/h4-31H,1-3H3
InChIKeyCIZUDQDXHZYOPA-UHFFFAOYSA-N
MW707.94 g/mol
LogP14.69
Rot. Bonds3

About 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine

2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine (PubChem CID 59196364) has the molecular formula C52H37NS and a molecular weight of 707.94 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine.

Molecular Properties

Compound Name2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine
PubChem CID59196364
Molecular FormulaC52H37NS
Molecular Weight707.94 g/mol
Exact Mass707.26
IUPAC Name2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine
SMILESCN1c2ccccc2Sc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5cccc6ccccc56)ccc34)cc21
InChIInChI=1S/C52H37NS/c1-52(2)44-20-9-8-16-38(44)39-26-24-34(30-45(39)52)51-41-18-7-6-17-40(41)50(35-25-28-49-47(31-35)53(3)46-21-10-11-22-48(46)54-49)42-27-23-33(29-43(42)51)37-19-12-14-32-13-4-5-15-36(32)37/h4-31H,1-3H3
InChIKeyCIZUDQDXHZYOPA-UHFFFAOYSA-N
XLogP14.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.94
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-5,10-dimethylphenazine
CID 59195711
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]-5,10-dimethylphenazine;2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine;2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine
CID 157222318
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]-5,10-dimethylphenazine
CID 59194690
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
5-[9-(9,9-dimethylfluoren-2-yl)-6-(10-methylphenazin-5-yl)-10-(4-naphthalen-1-ylphenyl)anthracen-2-yl]-10-methylphenazine
CID 59220680
3-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]-10-methyl-9H-acridine;2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]-10-methylphenothiazine;3-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]-9,9,10-trimethylacridine
CID 159013709
3-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-9,9,10-trimethylacridine
CID 59196517
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
3-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10-methyl-9H-acridine
CID 59195977
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]pyridine
CID 59194825
2-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-9,10-diphenylanthracene
CID 58251720
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196314

Frequently Asked Questions

What is the IUPAC name of 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine?
The IUPAC name of 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine (CID 59196364) is 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine.
What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine?
The canonical SMILES for 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine is CN1c2ccccc2Sc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5cccc6ccccc56)ccc34)cc21.
What is the InChIKey of 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine?
The InChIKey is CIZUDQDXHZYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NS/c1-52(2)44-20-9-8-16-38(44)39-26-24-34(30-45(39)52)51-41-18-7-6-17-40(41)50(35-25-28-49-47(31-35)53(3)46-21-10-11-22-48(46)54-49)42-27-23-33(29-43(42)51)37-19-12-14-32-13-4-5-15-36(32)37/h4-31H,1-3H3.
What are the key properties of 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine?
2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine has a molecular weight of 707.94 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine is sourced from PubChem (CID 59196364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).