4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene

C127H128S7 — CID 160590339

IUPAC4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene
SMILESCCCCCCCCCCCCSc1c(SCCCCCCCCCCCC)c2cccc3ccc4cccc1c4c32.CCCCSc1cc2cccc3ccc4cccc1c4c32.CCCCSc1ccc2ccc3cccc4ccc1c2c34.CSc1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C40H58S2.C24H18S2.C23H16S.2C20H18S/c1-3-5-7-9-11-13-15-17-19-21-31-41-39-35-27-23-25-33-29-30-34-26-24-28-36(38(34)37(33)35)40(39)42-32-22-20-18-16-14-12-10-8-6-4-2;1-25-20-10-12-21(13-11-20)26-15-19-8-7-18-6-5-16-3-2-4-17-9-14-22(19)24(18)23(16)17;1-2-7-20(8-3-1)24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17;1-2-3-12-21-18-13-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16;1-2-3-13-21-18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h23-30H,3-22,31-32H2,1-2H3;2-14H,15H2,1H3;1-14H,15H2;4-11,13H,2-3,12H2,1H3;4-12H,2-3,13H2,1H3
InChIKeyRCXUNFRGCPJIAH-UHFFFAOYSA-N
MW1878.89 g/mol
LogP42.04
Rot. Bonds39

About 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene

4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene (PubChem CID 160590339) has the molecular formula C127H128S7 and a molecular weight of 1878.89 g/mol. Its IUPAC name is 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene.

Molecular Properties

Compound Name4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene
PubChem CID160590339
Molecular FormulaC127H128S7
Molecular Weight1878.89 g/mol
Exact Mass1876.81
IUPAC Name4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene
SMILESCCCCCCCCCCCCSc1c(SCCCCCCCCCCCC)c2cccc3ccc4cccc1c4c32.CCCCSc1cc2cccc3ccc4cccc1c4c32.CCCCSc1ccc2ccc3cccc4ccc1c2c34.CSc1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C40H58S2.C24H18S2.C23H16S.2C20H18S/c1-3-5-7-9-11-13-15-17-19-21-31-41-39-35-27-23-25-33-29-30-34-26-24-28-36(38(34)37(33)35)40(39)42-32-22-20-18-16-14-12-10-8-6-4-2;1-25-20-10-12-21(13-11-20)26-15-19-8-7-18-6-5-16-3-2-4-17-9-14-22(19)24(18)23(16)17;1-2-7-20(8-3-1)24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17;1-2-3-12-21-18-13-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16;1-2-3-13-21-18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h23-30H,3-22,31-32H2,1-2H3;2-14H,15H2,1H3;1-14H,15H2;4-11,13H,2-3,12H2,1H3;4-12H,2-3,13H2,1H3
InChIKeyRCXUNFRGCPJIAH-UHFFFAOYSA-N
XLogP42.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001878.89
LogP ≤ 542.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene?
The IUPAC name of 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene (CID 160590339) is 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene.
What is the SMILES notation for 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene?
The canonical SMILES for 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene is CCCCCCCCCCCCSc1c(SCCCCCCCCCCCC)c2cccc3ccc4cccc1c4c32.CCCCSc1cc2cccc3ccc4cccc1c4c32.CCCCSc1ccc2ccc3cccc4ccc1c2c34.CSc1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(SCc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene?
The InChIKey is RCXUNFRGCPJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58S2.C24H18S2.C23H16S.2C20H18S/c1-3-5-7-9-11-13-15-17-19-21-31-41-39-35-27-23-25-33-29-30-34-26-24-28-36(38(34)37(33)35)40(39)42-32-22-20-18-16-14-12-10-8-6-4-2;1-25-20-10-12-21(13-11-20)26-15-19-8-7-18-6-5-16-3-2-4-17-9-14-22(19)24(18)23(16)17;1-2-7-20(8-3-1)24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17;1-2-3-12-21-18-13-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16;1-2-3-13-21-18-12-10-16-8-7-14-5-4-6-15-9-11-17(18)20(16)19(14)15/h23-30H,3-22,31-32H2,1-2H3;2-14H,15H2,1H3;1-14H,15H2;4-11,13H,2-3,12H2,1H3;4-12H,2-3,13H2,1H3.
What are the key properties of 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene?
4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene has a molecular weight of 1878.89 g/mol, XLogP of 42.04, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(dodecylsulfanyl)pyrene;1-butylsulfanylpyrene;4-butylsulfanylpyrene;1-[(4-methylsulfanylphenyl)sulfanylmethyl]pyrene;1-(phenylsulfanylmethyl)pyrene is sourced from PubChem (CID 160590339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).