2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine

C52H39NO — CID 89139180

IUPAC2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine
SMILESCN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4cccc5c4-c4ccccc4C5(C)C)c4cc(C5=CC6C=CC=CC6C=C5)ccc34)cc21
InChIInChI=1S/C52H39NO/c1-52(2)43-19-9-8-17-40(43)51-41(18-12-20-44(51)52)50-38-16-7-6-15-37(38)49(36-26-28-48-46(31-36)53(3)45-21-10-11-22-47(45)54-48)39-27-25-35(30-42(39)50)34-24-23-32-13-4-5-14-33(32)29-34/h4-33H,1-3H3
InChIKeyCIIGSIWQIWSMNK-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.82
Rot. Bonds3

About 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine

2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine (PubChem CID 89139180) has the molecular formula C52H39NO and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine.

Molecular Properties

Compound Name2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine
PubChem CID89139180
Molecular FormulaC52H39NO
Molecular Weight693.89 g/mol
Exact Mass693.30
IUPAC Name2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine
SMILESCN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4cccc5c4-c4ccccc4C5(C)C)c4cc(C5=CC6C=CC=CC6C=C5)ccc34)cc21
InChIInChI=1S/C52H39NO/c1-52(2)43-19-9-8-17-40(43)51-41(18-12-20-44(51)52)50-38-16-7-6-15-37(38)49(36-26-28-48-46(31-36)53(3)45-21-10-11-22-47(45)54-48)39-27-25-35(30-42(39)50)34-24-23-32-13-4-5-14-33(32)29-34/h4-33H,1-3H3
InChIKeyCIIGSIWQIWSMNK-UHFFFAOYSA-N
XLogP13.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine
CID 59195459
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10-methylphenoxazine
CID 59195509
2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine
CID 59194851
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-5,10-dimethylphenazine
CID 59194678
3-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-9,9,10-trimethylacridine
CID 59196517
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
10-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]phenoxazine
CID 59196124
5-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]-10-methylphenazine
CID 59195181
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
5-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]-10-methylphenazine
CID 59195797
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
CID 59194690

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine?
The IUPAC name of 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine (CID 89139180) is 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine.
What is the SMILES notation for 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine?
The canonical SMILES for 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine is CN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4cccc5c4-c4ccccc4C5(C)C)c4cc(C5=CC6C=CC=CC6C=C5)ccc34)cc21.
What is the InChIKey of 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine?
The InChIKey is CIIGSIWQIWSMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NO/c1-52(2)43-19-9-8-17-40(43)51-41(18-12-20-44(51)52)50-38-16-7-6-15-37(38)49(36-26-28-48-46(31-36)53(3)45-21-10-11-22-47(45)54-48)39-27-25-35(30-42(39)50)34-24-23-32-13-4-5-14-33(32)29-34/h4-33H,1-3H3.
What are the key properties of 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine?
2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine has a molecular weight of 693.89 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4a,8a-dihydronaphthalen-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]-10-methylphenoxazine is sourced from PubChem (CID 89139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).