1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole

C52H50N2O2 — CID 132546598

IUPAC1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole
SMILESCOc1cccc(-c2ccccc2-c2cc3c(cc(-c4ccccc4-c4cccc(OC)c4)n3-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C52H50N2O2/c1-51(2,3)37-23-27-39(28-24-37)53-47(45-21-11-9-19-43(45)35-15-13-17-41(31-35)55-7)33-50-49(53)34-48(54(50)40-29-25-38(26-30-40)52(4,5)6)46-22-12-10-20-44(46)36-16-14-18-42(32-36)56-8/h9-34H,1-8H3
InChIKeyHGEDIWLJSFMHDW-UHFFFAOYSA-N
MW734.98 g/mol
LogP13.70
Rot. Bonds8

About 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole

1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole (PubChem CID 132546598) has the molecular formula C52H50N2O2 and a molecular weight of 734.98 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole
PubChem CID132546598
Molecular FormulaC52H50N2O2
Molecular Weight734.98 g/mol
Exact Mass734.39
IUPAC Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole
SMILESCOc1cccc(-c2ccccc2-c2cc3c(cc(-c4ccccc4-c4cccc(OC)c4)n3-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C52H50N2O2/c1-51(2,3)37-23-27-39(28-24-37)53-47(45-21-11-9-19-43(45)35-15-13-17-41(31-35)55-7)33-50-49(53)34-48(54(50)40-29-25-38(26-30-40)52(4,5)6)46-22-12-10-20-44(46)36-16-14-18-42(32-36)56-8/h9-34H,1-8H3
InChIKeyHGEDIWLJSFMHDW-UHFFFAOYSA-N
XLogP13.70
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.98
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole (CID 132546598) is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole is COc1cccc(-c2ccccc2-c2cc3c(cc(-c4ccccc4-c4cccc(OC)c4)n3-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The InChIKey is HGEDIWLJSFMHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2O2/c1-51(2,3)37-23-27-39(28-24-37)53-47(45-21-11-9-19-43(45)35-15-13-17-41(31-35)55-7)33-50-49(53)34-48(54(50)40-29-25-38(26-30-40)52(4,5)6)46-22-12-10-20-44(46)36-16-14-18-42(32-36)56-8/h9-34H,1-8H3.
What are the key properties of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole?
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole has a molecular weight of 734.98 g/mol, XLogP of 13.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3-methoxyphenyl)phenyl]pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 132546598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).