2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene

C78H48S6 — CID 20661250

IUPAC2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene
SMILESc1ccc2cc(Sc3cc4c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c4cc3Sc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C78H48S6/c1-7-19-55-37-61(31-25-49(55)13-1)79-73-43-67-68(44-74(73)80-62-32-26-50-14-2-8-20-56(50)38-62)70-46-76(82-64-34-28-52-16-4-10-22-58(52)40-64)78(84-66-36-30-54-18-6-12-24-60(54)42-66)48-72(70)71-47-77(83-65-35-29-53-17-5-11-23-59(53)41-65)75(45-69(67)71)81-63-33-27-51-15-3-9-21-57(51)39-63/h1-48H
InChIKeyUVMOQIJIRBVIJU-UHFFFAOYSA-N
MW1177.64 g/mol
LogP24.97
Rot. Bonds12

About 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene

2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene (PubChem CID 20661250) has the molecular formula C78H48S6 and a molecular weight of 1177.64 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene
PubChem CID20661250
Molecular FormulaC78H48S6
Molecular Weight1177.64 g/mol
Exact Mass1176.21
IUPAC Name2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene
SMILESc1ccc2cc(Sc3cc4c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c4cc3Sc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C78H48S6/c1-7-19-55-37-61(31-25-49(55)13-1)79-73-43-67-68(44-74(73)80-62-32-26-50-14-2-8-20-56(50)38-62)70-46-76(82-64-34-28-52-16-4-10-22-58(52)40-64)78(84-66-36-30-54-18-6-12-24-60(54)42-66)48-72(70)71-47-77(83-65-35-29-53-17-5-11-23-59(53)41-65)75(45-69(67)71)81-63-33-27-51-15-3-9-21-57(51)39-63/h1-48H
InChIKeyUVMOQIJIRBVIJU-UHFFFAOYSA-N
XLogP24.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.64
LogP ≤ 524.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-ylsulfanylaniline
CID 43519144
4-fluoro-2-naphthalen-2-ylsulfanylaniline
CID 62376124
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
3-naphthalen-2-ylsulfanylcyclopent-2-en-1-one
CID 104788096
3-naphthalen-2-ylsulfanylisoquinoline
CID 132603220
(4-chloro-2-naphthalen-2-ylsulfanylphenyl)methanamine
CID 63404639
5-fluoro-2-naphthalen-2-ylsulfanylbenzaldehyde
CID 63802214
1-(2-naphthalen-2-ylsulfanyl-4-phenylsulfanylphenyl)ethanol
CID 151731354
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533938
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
2-(1-fluoroethylsulfanyl)naphthalene
CID 139914119

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene (CID 20661250) is 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene is c1ccc2cc(Sc3cc4c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c5cc(Sc6ccc7ccccc7c6)c(Sc6ccc7ccccc7c6)cc5c4cc3Sc3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene?
The InChIKey is UVMOQIJIRBVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48S6/c1-7-19-55-37-61(31-25-49(55)13-1)79-73-43-67-68(44-74(73)80-62-32-26-50-14-2-8-20-56(50)38-62)70-46-76(82-64-34-28-52-16-4-10-22-58(52)40-64)78(84-66-36-30-54-18-6-12-24-60(54)42-66)48-72(70)71-47-77(83-65-35-29-53-17-5-11-23-59(53)41-65)75(45-69(67)71)81-63-33-27-51-15-3-9-21-57(51)39-63/h1-48H.
What are the key properties of 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene?
2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene has a molecular weight of 1177.64 g/mol, XLogP of 24.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexakis(naphthalen-2-ylsulfanyl)triphenylene is sourced from PubChem (CID 20661250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).