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

C121H76O2S4 — CID 159067365

IUPAC2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
SMILESCc1cc(-c2ccc3c(c2)Sc2ccccc2S3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3S4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1
InChIInChI=1S/C42H26O2.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;1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-41-42(26-29)44-40-17-9-8-16-39(40)43-41)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28;1-23-18-26(20-27(19-23)25-15-17-36-37(22-25)39-35-13-7-6-12-34(35)38-36)24-14-16-32-30-10-3-2-8-28(30)29-9-4-5-11-31(29)33(32)21-24/h2*1-26H;2-22H,1H3
InChIKeyJZFNCQQHLBHUTG-UHFFFAOYSA-N
MW1690.20 g/mol
LogP36.21
Rot. Bonds8

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

2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene (PubChem CID 159067365) has the molecular formula C121H76O2S4 and a molecular weight of 1690.20 g/mol. Its IUPAC name is 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene.

Molecular Properties

Compound Name2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
PubChem CID159067365
Molecular FormulaC121H76O2S4
Molecular Weight1690.20 g/mol
Exact Mass1688.47
IUPAC Name2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
SMILESCc1cc(-c2ccc3c(c2)Sc2ccccc2S3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3S4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1
InChIInChI=1S/C42H26O2.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;1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-41-42(26-29)44-40-17-9-8-16-39(40)43-41)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28;1-23-18-26(20-27(19-23)25-15-17-36-37(22-25)39-35-13-7-6-12-34(35)38-36)24-14-16-32-30-10-3-2-8-28(30)29-9-4-5-11-31(29)33(32)21-24/h2*1-26H;2-22H,1H3
InChIKeyJZFNCQQHLBHUTG-UHFFFAOYSA-N
XLogP36.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001690.20
LogP ≤ 536.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
CID 129224080
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
8-[3-[3-phenyl-5-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-[1,4]benzodithiino[2,3-b]pyridine
CID 169291446
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
CID 129224032
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
CID 88923827
5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
CID 88923208

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The IUPAC name of 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene (CID 159067365) is 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene.
What is the SMILES notation for 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The canonical SMILES for 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene is Cc1cc(-c2ccc3c(c2)Sc2ccccc2S3)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccccc3S4)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1.c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Oc3ccccc3O4)c2)cc1.
What is the InChIKey of 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
The InChIKey is JZFNCQQHLBHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O2.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;1-2-10-27(11-3-1)30-22-31(24-32(23-30)29-19-21-41-42(26-29)44-40-17-9-8-16-39(40)43-41)28-18-20-37-35-14-5-4-12-33(35)34-13-6-7-15-36(34)38(37)25-28;1-23-18-26(20-27(19-23)25-15-17-36-37(22-25)39-35-13-7-6-12-34(35)38-36)24-14-16-32-30-10-3-2-8-28(30)29-9-4-5-11-31(29)33(32)21-24/h2*1-26H;2-22H,1H3.
What are the key properties of 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene?
2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene has a molecular weight of 1690.20 g/mol, XLogP of 36.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene is sourced from PubChem (CID 159067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).