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

C64H58O9S2 — CID 138558706

IUPAC1-[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
SMILESC=CC(=O)OC(C)Cc1c2ccccc2c(CC(C)OC(=O)C=C)c2c(Oc3c(Sc4ccccc4)ccc4c(CC(C)OC(=O)C=C)c5ccccc5c(CC(C)OC(=O)C=C)c34)c(Sc3ccccc3)ccc12
InChIInChI=1S/C64H58O9S2/c1-9-57(65)69-39(5)35-51-45-27-19-21-29-47(45)53(37-41(7)71-59(67)11-3)61-49(51)31-33-55(74-43-23-15-13-16-24-43)63(61)73-64-56(75-44-25-17-14-18-26-44)34-32-50-52(36-40(6)70-58(66)10-2)46-28-20-22-30-48(46)54(62(50)64)38-42(8)72-60(68)12-4/h9-34,39-42H,1-4,35-38H2,5-8H3
InChIKeyHTBDNLZFWHCCEJ-UHFFFAOYSA-N
MW1035.29 g/mol
LogP15.03
Rot. Bonds22

About 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

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 (PubChem CID 138558706) has the molecular formula C64H58O9S2 and a molecular weight of 1035.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID138558706
Molecular FormulaC64H58O9S2
Molecular Weight1035.29 g/mol
Exact Mass1034.35
IUPAC Name1-[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
SMILESC=CC(=O)OC(C)Cc1c2ccccc2c(CC(C)OC(=O)C=C)c2c(Oc3c(Sc4ccccc4)ccc4c(CC(C)OC(=O)C=C)c5ccccc5c(CC(C)OC(=O)C=C)c34)c(Sc3ccccc3)ccc12
InChIInChI=1S/C64H58O9S2/c1-9-57(65)69-39(5)35-51-45-27-19-21-29-47(45)53(37-41(7)71-59(67)11-3)61-49(51)31-33-55(74-43-23-15-13-16-24-43)63(61)73-64-56(75-44-25-17-14-18-26-44)34-32-50-52(36-40(6)70-58(66)10-2)46-28-20-22-30-48(46)54(62(50)64)38-42(8)72-60(68)12-4/h9-34,39-42H,1-4,35-38H2,5-8H3
InChIKeyHTBDNLZFWHCCEJ-UHFFFAOYSA-N
XLogP15.03
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.29
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OC(C)Cc1c2ccccc2c(CC(C)OC(=O)C=C)c2c(Oc3c(Sc4ccccc4)ccc4c(CC(C)OC(=O)C=C)c5ccccc5c(CC(C)OC(=O)C=C)c34)c(Sc3ccccc3)ccc12.
What is the InChIKey of 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?
The InChIKey is HTBDNLZFWHCCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58O9S2/c1-9-57(65)69-39(5)35-51-45-27-19-21-29-47(45)53(37-41(7)71-59(67)11-3)61-49(51)31-33-55(74-43-23-15-13-16-24-43)63(61)73-64-56(75-44-25-17-14-18-26-44)34-32-50-52(36-40(6)70-58(66)10-2)46-28-20-22-30-48(46)54(62(50)64)38-42(8)72-60(68)12-4/h9-34,39-42H,1-4,35-38H2,5-8H3.
What are the key properties of 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?
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 has a molecular weight of 1035.29 g/mol, XLogP of 15.03, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138558706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).