2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]

C45H28O2S2 — CID 132531806

IUPAC2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]
SMILESc1cc2ccc3ccc(-c4cc5c(s4)C4(OCC5)OCCc5cc(-c6ccc7ccc8cccc9ccc6c7c89)sc54)c4ccc(c1)c2c34
InChIInChI=1S/C45H28O2S2/c1-3-25-7-9-29-11-15-33(35-17-13-27(5-1)39(25)41(29)35)37-23-31-19-21-46-45(43(31)48-37)44-32(20-22-47-45)24-38(49-44)34-16-12-30-10-8-26-4-2-6-28-14-18-36(34)42(30)40(26)28/h1-18,23-24H,19-22H2
InChIKeyAPBTVYYMZUATQO-UHFFFAOYSA-N
MW664.85 g/mol
LogP12.28
Rot. Bonds2

About 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]

2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran] (PubChem CID 132531806) has the molecular formula C45H28O2S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran].

Molecular Properties

Compound Name2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]
PubChem CID132531806
Molecular FormulaC45H28O2S2
Molecular Weight664.85 g/mol
Exact Mass664.15
IUPAC Name2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]
SMILESc1cc2ccc3ccc(-c4cc5c(s4)C4(OCC5)OCCc5cc(-c6ccc7ccc8cccc9ccc6c7c89)sc54)c4ccc(c1)c2c34
InChIInChI=1S/C45H28O2S2/c1-3-25-7-9-29-11-15-33(35-17-13-27(5-1)39(25)41(29)35)37-23-31-19-21-46-45(43(31)48-37)44-32(20-22-47-45)24-38(49-44)34-16-12-30-10-8-26-4-2-6-28-14-18-36(34)42(30)40(26)28/h1-18,23-24H,19-22H2
InChIKeyAPBTVYYMZUATQO-UHFFFAOYSA-N
XLogP12.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]?
The IUPAC name of 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran] (CID 132531806) is 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran].
What is the SMILES notation for 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]?
The canonical SMILES for 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran] is c1cc2ccc3ccc(-c4cc5c(s4)C4(OCC5)OCCc5cc(-c6ccc7ccc8cccc9ccc6c7c89)sc54)c4ccc(c1)c2c34.
What is the InChIKey of 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]?
The InChIKey is APBTVYYMZUATQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28O2S2/c1-3-25-7-9-29-11-15-33(35-17-13-27(5-1)39(25)41(29)35)37-23-31-19-21-46-45(43(31)48-37)44-32(20-22-47-45)24-38(49-44)34-16-12-30-10-8-26-4-2-6-28-14-18-36(34)42(30)40(26)28/h1-18,23-24H,19-22H2.
What are the key properties of 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]?
2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran] has a molecular weight of 664.85 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran] is sourced from PubChem (CID 132531806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).