1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione

C61H42N2O4 — CID 71211540

IUPAC1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)cc1C1=C2C(=O)N(C)C(c3cc(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc3OC)=C2C(=O)N1
InChIInChI=1S/C61H42N2O4/c1-63-59(53-35-39(27-33-55(53)67-3)43-29-31-51(49-23-11-9-21-45(43)49)47-25-13-17-37-15-5-7-19-41(37)47)57-56(61(63)65)58(62-60(57)64)52-34-38(26-32-54(52)66-2)42-28-30-50(48-22-10-8-20-44(42)48)46-24-12-16-36-14-4-6-18-40(36)46/h4-35H,1-3H3,(H,62,64)
InChIKeyMBLPRNJRRSTDKT-UHFFFAOYSA-N
MW867.02 g/mol
LogP13.71
Rot. Bonds8

About 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 71211540) has the molecular formula C61H42N2O4 and a molecular weight of 867.02 g/mol. Its IUPAC name is 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID71211540
Molecular FormulaC61H42N2O4
Molecular Weight867.02 g/mol
Exact Mass866.31
IUPAC Name1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)cc1C1=C2C(=O)N(C)C(c3cc(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc3OC)=C2C(=O)N1
InChIInChI=1S/C61H42N2O4/c1-63-59(53-35-39(27-33-55(53)67-3)43-29-31-51(49-23-11-9-21-45(43)49)47-25-13-17-37-15-5-7-19-41(37)47)57-56(61(63)65)58(62-60(57)64)52-34-38(26-32-54(52)66-2)42-28-30-50(48-22-10-8-20-44(42)48)46-24-12-16-36-14-4-6-18-40(36)46/h4-35H,1-3H3,(H,62,64)
InChIKeyMBLPRNJRRSTDKT-UHFFFAOYSA-N
XLogP13.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione (CID 71211540) is 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione is COc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)cc1C1=C2C(=O)N(C)C(c3cc(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc3OC)=C2C(=O)N1.
What is the InChIKey of 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is MBLPRNJRRSTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2O4/c1-63-59(53-35-39(27-33-55(53)67-3)43-29-31-51(49-23-11-9-21-45(43)49)47-25-13-17-37-15-5-7-19-41(37)47)57-56(61(63)65)58(62-60(57)64)52-34-38(26-32-54(52)66-2)42-28-30-50(48-22-10-8-20-44(42)48)46-24-12-16-36-14-4-6-18-40(36)46/h4-35H,1-3H3,(H,62,64).
What are the key properties of 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 867.02 g/mol, XLogP of 13.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 71211540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).