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

C50H42Br4N2 — CID 132546601

IUPAC1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3-c3cc(Br)cc(Br)c3)cc3c2cc(-c2ccccc2-c2cc(Br)cc(Br)c2)n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H42Br4N2/c1-49(2,3)33-15-19-39(20-16-33)55-45(43-13-9-7-11-41(43)31-23-35(51)27-36(52)24-31)29-48-47(55)30-46(56(48)40-21-17-34(18-22-40)50(4,5)6)44-14-10-8-12-42(44)32-25-37(53)28-38(54)26-32/h7-30H,1-6H3
InChIKeyHLOWDHPGONWYPX-UHFFFAOYSA-N
MW990.52 g/mol
LogP16.73
Rot. Bonds6

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

1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole (PubChem CID 132546601) has the molecular formula C50H42Br4N2 and a molecular weight of 990.52 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole
PubChem CID132546601
Molecular FormulaC50H42Br4N2
Molecular Weight990.52 g/mol
Exact Mass986.01
IUPAC Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3-c3cc(Br)cc(Br)c3)cc3c2cc(-c2ccccc2-c2cc(Br)cc(Br)c2)n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H42Br4N2/c1-49(2,3)33-15-19-39(20-16-33)55-45(43-13-9-7-11-41(43)31-23-35(51)27-36(52)24-31)29-48-47(55)30-46(56(48)40-21-17-34(18-22-40)50(4,5)6)44-14-10-8-12-42(44)32-25-37(53)28-38(54)26-32/h7-30H,1-6H3
InChIKeyHLOWDHPGONWYPX-UHFFFAOYSA-N
XLogP16.73
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.52
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91019320
1,4-bis(4-bromophenyl)-2,5-bis(4-methylphenyl)pyrrolo[3,2-b]pyrrole
CID 90139024
9-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]carbazole;9-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 159405413
3,6-ditert-butyl-9-[4-[4-(4-carbazol-9-ylphenyl)-2,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]carbazole
CID 146556924
3,6-ditert-butyl-9-[4-[4-(2,5-dinaphthalen-1-ylpyrrol-1-yl)phenyl]phenyl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole (CID 132546601) is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole is CC(C)(C)c1ccc(-n2c(-c3ccccc3-c3cc(Br)cc(Br)c3)cc3c2cc(-c2ccccc2-c2cc(Br)cc(Br)c2)n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole?
The InChIKey is HLOWDHPGONWYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42Br4N2/c1-49(2,3)33-15-19-39(20-16-33)55-45(43-13-9-7-11-41(43)31-23-35(51)27-36(52)24-31)29-48-47(55)30-46(56(48)40-21-17-34(18-22-40)50(4,5)6)44-14-10-8-12-42(44)32-25-37(53)28-38(54)26-32/h7-30H,1-6H3.
What are the key properties of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole?
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole has a molecular weight of 990.52 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 132546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).