1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene

C72H90OS2 — CID 138558809

IUPAC1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene
SMILESCCCCCCCCc1c2ccccc2c(CCCCCCCC)c2c(Oc3c(Sc4ccccc4)ccc4c(CCCCCCCC)c5ccccc5c(CCCCCCCC)c34)c(Sc3ccccc3)ccc12
InChIInChI=1S/C72H90OS2/c1-5-9-13-17-21-31-43-61-57-45-35-37-47-59(57)63(49-33-23-19-15-11-7-3)69-65(61)51-53-67(74-55-39-27-25-28-40-55)71(69)73-72-68(75-56-41-29-26-30-42-56)54-52-66-62(44-32-22-18-14-10-6-2)58-46-36-38-48-60(58)64(70(66)72)50-34-24-20-16-12-8-4/h25-30,35-42,45-48,51-54H,5-24,31-34,43-44,49-50H2,1-4H3
InChIKeyDUFCTTRAPWVSKL-UHFFFAOYSA-N
MW1035.64 g/mol
LogP24.01
Rot. Bonds34

About 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene

1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene (PubChem CID 138558809) has the molecular formula C72H90OS2 and a molecular weight of 1035.64 g/mol. Its IUPAC name is 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene.

Molecular Properties

Compound Name1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene
PubChem CID138558809
Molecular FormulaC72H90OS2
Molecular Weight1035.64 g/mol
Exact Mass1034.64
IUPAC Name1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene
SMILESCCCCCCCCc1c2ccccc2c(CCCCCCCC)c2c(Oc3c(Sc4ccccc4)ccc4c(CCCCCCCC)c5ccccc5c(CCCCCCCC)c34)c(Sc3ccccc3)ccc12
InChIInChI=1S/C72H90OS2/c1-5-9-13-17-21-31-43-61-57-45-35-37-47-59(57)63(49-33-23-19-15-11-7-3)69-65(61)51-53-67(74-55-39-27-25-28-40-55)71(69)73-72-68(75-56-41-29-26-30-42-56)54-52-66-62(44-32-22-18-14-10-6-2)58-46-36-38-48-60(58)64(70(66)72)50-34-24-20-16-12-8-4/h25-30,35-42,45-48,51-54H,5-24,31-34,43-44,49-50H2,1-4H3
InChIKeyDUFCTTRAPWVSKL-UHFFFAOYSA-N
XLogP24.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.64
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene
CID 138558551
1-octyl-2-phenylsulfanylbenzene
CID 174593627
9-bromo-10-hexylanthracene
CID 141284839
1-[3-phenylsulfanyl-4-[2-phenylsulfanyl-9,10-bis(2-prop-2-enoyloxypropyl)anthracen-1-yl]oxy-10-(2-prop-2-enoyloxypropyl)anthracen-9-yl]propan-2-yl prop-2-enoate
CID 138558706
9,10-dibutylanthracene
CID 605822
10-octylanthracen-9-amine
CID 87887624
2-(10-dodecylanthracen-9-yl)-5-[5-(10-dodecylanthracen-9-yl)thiophen-2-yl]thiophene
CID 88569472
9-butyl-10-methylanthracene
CID 22754688
5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 175687140
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
3,4-didecyl-2-phenylnaphthalen-1-amine
CID 141323238

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene?
The IUPAC name of 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene (CID 138558809) is 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene.
What is the SMILES notation for 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene?
The canonical SMILES for 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene is CCCCCCCCc1c2ccccc2c(CCCCCCCC)c2c(Oc3c(Sc4ccccc4)ccc4c(CCCCCCCC)c5ccccc5c(CCCCCCCC)c34)c(Sc3ccccc3)ccc12.
What is the InChIKey of 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene?
The InChIKey is DUFCTTRAPWVSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90OS2/c1-5-9-13-17-21-31-43-61-57-45-35-37-47-59(57)63(49-33-23-19-15-11-7-3)69-65(61)51-53-67(74-55-39-27-25-28-40-55)71(69)73-72-68(75-56-41-29-26-30-42-56)54-52-66-62(44-32-22-18-14-10-6-2)58-46-36-38-48-60(58)64(70(66)72)50-34-24-20-16-12-8-4/h25-30,35-42,45-48,51-54H,5-24,31-34,43-44,49-50H2,1-4H3.
What are the key properties of 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene?
1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene has a molecular weight of 1035.64 g/mol, XLogP of 24.01, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene is sourced from PubChem (CID 138558809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).