10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide

C47H34NOPS — CID 153291874

IUPAC10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESCC1(C)c2ccccc2N(c2cccc(-c3ccc4c(c3)Sc3ccccc3P4(=O)c3c4ccccc4cc4ccccc34)c2)c2ccccc21
InChIInChI=1S/C47H34NOPS/c1-47(2)38-20-7-9-22-40(38)48(41-23-10-8-21-39(41)47)35-17-13-16-31(29-35)32-26-27-43-45(30-32)51-44-25-12-11-24-42(44)50(43,49)46-36-18-5-3-14-33(36)28-34-15-4-6-19-37(34)46/h3-30H,1-2H3
InChIKeyKMZWJQPULUMAAQ-UHFFFAOYSA-N
MW691.84 g/mol
LogP11.87
Rot. Bonds3

About 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide

10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide (PubChem CID 153291874) has the molecular formula C47H34NOPS and a molecular weight of 691.84 g/mol. Its IUPAC name is 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide.

Molecular Properties

Compound Name10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide
PubChem CID153291874
Molecular FormulaC47H34NOPS
Molecular Weight691.84 g/mol
Exact Mass691.21
IUPAC Name10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESCC1(C)c2ccccc2N(c2cccc(-c3ccc4c(c3)Sc3ccccc3P4(=O)c3c4ccccc4cc4ccccc34)c2)c2ccccc21
InChIInChI=1S/C47H34NOPS/c1-47(2)38-20-7-9-22-40(38)48(41-23-10-8-21-39(41)47)35-17-13-16-31(29-35)32-26-27-43-45(30-32)51-44-25-12-11-24-42(44)50(43,49)46-36-18-5-3-14-33(36)28-34-15-4-6-19-37(34)46/h3-30H,1-2H3
InChIKeyKMZWJQPULUMAAQ-UHFFFAOYSA-N
XLogP11.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide with MolForge

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Related Compounds

2-(9,9-dimethylthioxanthen-2-yl)-9,9-dimethyl-10-(3-phenylphenyl)acridine
CID 142356251
10-phenyl-2-[7,7,14,14-tetramethyl-5-(10-oxo-10-phenylbenzo[b][1,4]benzothiaphosphinin-2-yl)quinolino[2,3-b]acridin-12-yl]benzo[b][1,4]benzothiaphosphinine 10-oxide
CID 130396402
10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine
CID 59399549
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-3-yl]-9,9-dimethylacridine
CID 153150378
9,9-dimethyl-10-(10-phenyl-10-sulfanylidenebenzo[b][1,4]benzothiaphosphinin-2-yl)acridine
CID 140919799
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 134578950
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532
10-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-2-phenylacridine
CID 71003986

Frequently Asked Questions

What is the IUPAC name of 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide?
The IUPAC name of 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide (CID 153291874) is 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide.
What is the SMILES notation for 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide?
The canonical SMILES for 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide is CC1(C)c2ccccc2N(c2cccc(-c3ccc4c(c3)Sc3ccccc3P4(=O)c3c4ccccc4cc4ccccc34)c2)c2ccccc21.
What is the InChIKey of 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide?
The InChIKey is KMZWJQPULUMAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34NOPS/c1-47(2)38-20-7-9-22-40(38)48(41-23-10-8-21-39(41)47)35-17-13-16-31(29-35)32-26-27-43-45(30-32)51-44-25-12-11-24-42(44)50(43,49)46-36-18-5-3-14-33(36)28-34-15-4-6-19-37(34)46/h3-30H,1-2H3.
What are the key properties of 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide?
10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide has a molecular weight of 691.84 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-anthracen-9-yl-3-[3-(9,9-dimethylacridin-10-yl)phenyl]benzo[b][1,4]benzothiaphosphinine 10-oxide is sourced from PubChem (CID 153291874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).