5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin

C56H38N4O4S2 — CID 136734781

IUPAC5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccc(-c3scc4c3OCCO4)cc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccc(-c3scc4c3OCCO4)cc2)C=C1
InChIInChI=1S/C56H38N4O4S2/c1-3-7-33(8-4-1)49-39-19-23-43(57-39)51(35-11-15-37(16-12-35)55-53-47(31-65-55)61-27-29-63-53)45-25-21-41(59-45)50(34-9-5-2-6-10-34)42-22-26-46(60-42)52(44-24-20-40(49)58-44)36-13-17-38(18-14-36)56-54-48(32-66-56)62-28-30-64-54/h1-26,31-32,57,60H,27-30H2/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
InChIKeyYJWMBQHIWPBCDU-YTJYWMACSA-N
MW895.08 g/mol
LogP14.32
Rot. Bonds6

About 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin

5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin (PubChem CID 136734781) has the molecular formula C56H38N4O4S2 and a molecular weight of 895.08 g/mol. Its IUPAC name is 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin
PubChem CID136734781
Molecular FormulaC56H38N4O4S2
Molecular Weight895.08 g/mol
Exact Mass894.23
IUPAC Name5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccc(-c3scc4c3OCCO4)cc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccc(-c3scc4c3OCCO4)cc2)C=C1
InChIInChI=1S/C56H38N4O4S2/c1-3-7-33(8-4-1)49-39-19-23-43(57-39)51(35-11-15-37(16-12-35)55-53-47(31-65-55)61-27-29-63-53)45-25-21-41(59-45)50(34-9-5-2-6-10-34)42-22-26-46(60-42)52(44-24-20-40(49)58-44)36-13-17-38(18-14-36)56-54-48(32-66-56)62-28-30-64-54/h1-26,31-32,57,60H,27-30H2/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
InChIKeyYJWMBQHIWPBCDU-YTJYWMACSA-N
XLogP14.32
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.08
LogP ≤ 514.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin (CID 136734781) is 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccc(-c3scc4c3OCCO4)cc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccc(-c3scc4c3OCCO4)cc2)C=C1.
What is the InChIKey of 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin?
The InChIKey is YJWMBQHIWPBCDU-YTJYWMACSA-N. The full InChI is InChI=1S/C56H38N4O4S2/c1-3-7-33(8-4-1)49-39-19-23-43(57-39)51(35-11-15-37(16-12-35)55-53-47(31-65-55)61-27-29-63-53)45-25-21-41(59-45)50(34-9-5-2-6-10-34)42-22-26-46(60-42)52(44-24-20-40(49)58-44)36-13-17-38(18-14-36)56-54-48(32-66-56)62-28-30-64-54/h1-26,31-32,57,60H,27-30H2/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-.
What are the key properties of 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin?
5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin has a molecular weight of 895.08 g/mol, XLogP of 14.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136734781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).