10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide

C50H29NO2S — CID 141388111

IUPAC10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide
SMILESO=S1(=O)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2N(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C50H29NO2S/c52-54(53)45-28-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)20-26-43(45)51(38-10-2-1-3-11-38)44-27-21-37(29-46(44)54)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29H
InChIKeyQYVSMKXFVPPWIR-UHFFFAOYSA-N
MW707.85 g/mol
LogP13.43
Rot. Bonds3

About 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide

10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide (PubChem CID 141388111) has the molecular formula C50H29NO2S and a molecular weight of 707.85 g/mol. Its IUPAC name is 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide.

Molecular Properties

Compound Name10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide
PubChem CID141388111
Molecular FormulaC50H29NO2S
Molecular Weight707.85 g/mol
Exact Mass707.19
IUPAC Name10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide
SMILESO=S1(=O)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2N(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C50H29NO2S/c52-54(53)45-28-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)20-26-43(45)51(38-10-2-1-3-11-38)44-27-21-37(29-46(44)54)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29H
InChIKeyQYVSMKXFVPPWIR-UHFFFAOYSA-N
XLogP13.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide?
The IUPAC name of 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide (CID 141388111) is 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide.
What is the SMILES notation for 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide?
The canonical SMILES for 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide is O=S1(=O)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2N(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide?
The InChIKey is QYVSMKXFVPPWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO2S/c52-54(53)45-28-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)20-26-43(45)51(38-10-2-1-3-11-38)44-27-21-37(29-46(44)54)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29H.
What are the key properties of 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide?
10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide has a molecular weight of 707.85 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3,7-di(pyren-1-yl)phenothiazine 5,5-dioxide is sourced from PubChem (CID 141388111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).