5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C69H82N2O2S2 — CID 58500558

IUPAC5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
InChIInChI=1S/C69H82N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-45-69(46-26-24-22-20-18-16-14-12-10-8-2)60-47-49(3)27-38-56(60)57-39-33-53(48-61(57)69)62-43-44-64(75-62)59-41-40-58(63-42-28-50(4)74-63)67-68(59)71-66(52-31-36-55(73-6)37-32-52)65(70-67)51-29-34-54(72-5)35-30-51/h27-44,47-48H,7-26,45-46H2,1-6H3
InChIKeyNTDFOVBCCVVRSF-UHFFFAOYSA-N
MW1035.56 g/mol
LogP21.61
Rot. Bonds29

About 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500558) has the molecular formula C69H82N2O2S2 and a molecular weight of 1035.56 g/mol. Its IUPAC name is 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500558
Molecular FormulaC69H82N2O2S2
Molecular Weight1035.56 g/mol
Exact Mass1034.58
IUPAC Name5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
InChIInChI=1S/C69H82N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-45-69(46-26-24-22-20-18-16-14-12-10-8-2)60-47-49(3)27-38-56(60)57-39-33-53(48-61(57)69)62-43-44-64(75-62)59-41-40-58(63-42-28-50(4)74-63)67-68(59)71-66(52-31-36-55(73-6)37-32-52)65(70-67)51-29-34-54(72-5)35-30-51/h27-44,47-48H,7-26,45-46H2,1-6H3
InChIKeyNTDFOVBCCVVRSF-UHFFFAOYSA-N
XLogP21.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.56
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500558) is 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21.
What is the InChIKey of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is NTDFOVBCCVVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-45-69(46-26-24-22-20-18-16-14-12-10-8-2)60-47-49(3)27-38-56(60)57-39-33-53(48-61(57)69)62-43-44-64(75-62)59-41-40-58(63-42-28-50(4)74-63)67-68(59)71-66(52-31-36-55(73-6)37-32-52)65(70-67)51-29-34-54(72-5)35-30-51/h27-44,47-48H,7-26,45-46H2,1-6H3.
What are the key properties of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 1035.56 g/mol, XLogP of 21.61, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).