1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene

C163H102O3S5 — CID 159636870

IUPAC1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
SMILESCc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Sc2ccccc2S3)c1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3S4)c2)cc1
InChIInChI=1S/C42H26O2.C42H26OS.C42H26S2.C37H24S2/c1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-19-40-42(32)44-41-20-9-8-18-39(41)43-40)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-23-19-25(21-26(20-23)27-13-8-16-36-37(27)39-35-15-7-6-14-34(35)38-36)24-17-18-32-30-11-3-2-9-28(30)29-10-4-5-12-31(29)33(32)22-24/h3*1-26H;2-22H,1H3
InChIKeyMPVWUNVEPKFUNL-UHFFFAOYSA-N
MW2268.94 g/mol
LogP48.62
Rot. Bonds11

About 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene

1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene (PubChem CID 159636870) has the molecular formula C163H102O3S5 and a molecular weight of 2268.94 g/mol. Its IUPAC name is 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene.

Molecular Properties

Compound Name1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
PubChem CID159636870
Molecular FormulaC163H102O3S5
Molecular Weight2268.94 g/mol
Exact Mass2266.64
IUPAC Name1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
SMILESCc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Sc2ccccc2S3)c1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3S4)c2)cc1
InChIInChI=1S/C42H26O2.C42H26OS.C42H26S2.C37H24S2/c1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-19-40-42(32)44-41-20-9-8-18-39(41)43-40)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-23-19-25(21-26(20-23)27-13-8-16-36-37(27)39-35-15-7-6-14-34(35)38-36)24-17-18-32-30-11-3-2-9-28(30)29-10-4-5-12-31(29)33(32)22-24/h3*1-26H;2-22H,1H3
InChIKeyMPVWUNVEPKFUNL-UHFFFAOYSA-N
XLogP48.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms171
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002268.94
LogP ≤ 548.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923531
4-[3-(6-Fluorotriphenylen-2-yl)phenyl]phenoxathiine
CID 88923705
Disulfanyl-phenyl-sulfanyl-(2,3,6,7-tetramethoxytetracen-1-yl)-lambda4-sulfane
CID 17804345
14-[4-[Bis[4-[(15-methylsulfanyl-5,8,21,24-tetrathiahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaen-14-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-15-methylsulfanyl-5,8,21,24-tetraoxahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4(9),10,12,14,16,18,20(25)-nonaene
CID 20661325
11-Phenyl-15-oxa-20-thiaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9(14),10,12,16,18,21,23,25-tridecaene
CID 57564708
5-Phenyl-9-oxa-22-thiaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,20,23,25-tridecaene
CID 57564714
9-Oxa-22-thiaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,20,23,25-tridecaene
CID 57564761
5,22-Diphenoxy-13,30-dithianonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene
CID 57564772
15-Oxa-20-thiaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9,11,13,16,18,21,23,25-tridecaene
CID 57564825
11,32-Diphenoxy-19,24-dithianonacyclo[18.14.2.02,7.08,36.09,18.012,17.023,35.025,34.026,31]hexatriaconta-1(35),2,4,6,8(36),9(18),10,12,14,16,20,22,25(34),26,28,30,32-heptadecaene
CID 57564835
[1-[2-Bis(2-methoxyphenoxy)phosphanyloxy-3-methylnaphthalen-1-yl]sulfanylnaphthalen-2-yl] bis(2-methoxyphenyl) phosphite
CID 58640400
1-(2-Methoxy-4-triphenylen-2-ylphenyl)thianthrene
CID 88923279

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The IUPAC name of 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene (CID 159636870) is 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene.
What is the SMILES notation for 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The canonical SMILES for 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene is Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2Sc2ccccc2S3)c1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3O4)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3S4)c2)cc1.
What is the InChIKey of 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The InChIKey is MPVWUNVEPKFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O2.C42H26OS.C42H26S2.C37H24S2/c1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-19-40-42(32)44-41-20-9-8-18-39(41)43-40)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-2-11-27(12-3-1)29-23-30(25-31(24-29)32-17-10-20-41-42(32)44-40-19-9-8-18-39(40)43-41)28-21-22-37-35-15-5-4-13-33(35)34-14-6-7-16-36(34)38(37)26-28;1-23-19-25(21-26(20-23)27-13-8-16-36-37(27)39-35-15-7-6-14-34(35)38-36)24-17-18-32-30-11-3-2-9-28(30)29-10-4-5-12-31(29)33(32)22-24/h3*1-26H;2-22H,1H3.
What are the key properties of 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene has a molecular weight of 2268.94 g/mol, XLogP of 48.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;1-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine;1-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene is sourced from PubChem (CID 159636870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).