10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine

C42H29NO2S2 — CID 163848503

IUPAC10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine
SMILESO=S(=O)(c1ccc(-c2ccc3c(c2)N(c2ccccc2)C2C=CC=CC2S3)cc1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C42H29NO2S2/c44-47(45,32-23-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)27-32)31-21-18-28(19-22-31)29-20-25-42-40(26-29)43(30-10-2-1-3-11-30)39-16-8-9-17-41(39)46-42/h1-27,39,41H
InChIKeyOSGTYVLLTLQZNV-UHFFFAOYSA-N
MW643.83 g/mol
LogP10.75
Rot. Bonds4

About 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine

10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine (PubChem CID 163848503) has the molecular formula C42H29NO2S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Name10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine
PubChem CID163848503
Molecular FormulaC42H29NO2S2
Molecular Weight643.83 g/mol
Exact Mass643.16
IUPAC Name10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine
SMILESO=S(=O)(c1ccc(-c2ccc3c(c2)N(c2ccccc2)C2C=CC=CC2S3)cc1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C42H29NO2S2/c44-47(45,32-23-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)27-32)31-21-18-28(19-22-31)29-20-25-42-40(26-29)43(30-10-2-1-3-11-30)39-16-8-9-17-41(39)46-42/h1-27,39,41H
InChIKeyOSGTYVLLTLQZNV-UHFFFAOYSA-N
XLogP10.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
3-[4-(benzenesulfonyl)phenyl]-9-phenylcarbazole
CID 165401549
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
9-[4-[4-(benzenesulfonyl)phenyl]phenyl]carbazole
CID 122679743
9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)sulfonylphenyl]carbazole
CID 161262026
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
5-(benzenesulfonyl)-1,2-diphenylindole
CID 21424353
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
CID 126764208
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
24-(4a,10a-dihydrophenothiazin-10-yl)-6,11,19-triphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 174034871

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine?
The IUPAC name of 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine (CID 163848503) is 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine.
What is the SMILES notation for 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine?
The canonical SMILES for 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine is O=S(=O)(c1ccc(-c2ccc3c(c2)N(c2ccccc2)C2C=CC=CC2S3)cc1)c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine?
The InChIKey is OSGTYVLLTLQZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NO2S2/c44-47(45,32-23-24-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)27-32)31-21-18-28(19-22-31)29-20-25-42-40(26-29)43(30-10-2-1-3-11-30)39-16-8-9-17-41(39)46-42/h1-27,39,41H.
What are the key properties of 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine?
10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine has a molecular weight of 643.83 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-8-(4-triphenylen-2-ylsulfonylphenyl)-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 163848503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).