2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole

C46H52N4O4 — CID 132516807

IUPAC2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole
SMILESCCCCCCCCc1ccc(-n2c(-c3ccccc3[N+](=O)[O-])cc3c2cc(-c2ccccc2[N+](=O)[O-])n3-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C46H52N4O4/c1-3-5-7-9-11-13-19-35-25-29-37(30-26-35)47-43(39-21-15-17-23-41(39)49(51)52)33-46-45(47)34-44(40-22-16-18-24-42(40)50(53)54)48(46)38-31-27-36(28-32-38)20-14-12-10-8-6-4-2/h15-18,21-34H,3-14,19-20H2,1-2H3
InChIKeyWFFNNSAVIMBMNK-UHFFFAOYSA-N
MW724.95 g/mol
LogP13.38
Rot. Bonds20

About 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole

2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole (PubChem CID 132516807) has the molecular formula C46H52N4O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole
PubChem CID132516807
Molecular FormulaC46H52N4O4
Molecular Weight724.95 g/mol
Exact Mass724.40
IUPAC Name2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole
SMILESCCCCCCCCc1ccc(-n2c(-c3ccccc3[N+](=O)[O-])cc3c2cc(-c2ccccc2[N+](=O)[O-])n3-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C46H52N4O4/c1-3-5-7-9-11-13-19-35-25-29-37(30-26-35)47-43(39-21-15-17-23-41(39)49(51)52)33-46-45(47)34-44(40-22-16-18-24-42(40)50(53)54)48(46)38-31-27-36(28-32-38)20-14-12-10-8-6-4-2/h15-18,21-34H,3-14,19-20H2,1-2H3
InChIKeyWFFNNSAVIMBMNK-UHFFFAOYSA-N
XLogP13.38
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole?
The IUPAC name of 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole (CID 132516807) is 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole is CCCCCCCCc1ccc(-n2c(-c3ccccc3[N+](=O)[O-])cc3c2cc(-c2ccccc2[N+](=O)[O-])n3-c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole?
The InChIKey is WFFNNSAVIMBMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O4/c1-3-5-7-9-11-13-19-35-25-29-37(30-26-35)47-43(39-21-15-17-23-41(39)49(51)52)33-46-45(47)34-44(40-22-16-18-24-42(40)50(53)54)48(46)38-31-27-36(28-32-38)20-14-12-10-8-6-4-2/h15-18,21-34H,3-14,19-20H2,1-2H3.
What are the key properties of 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole?
2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole has a molecular weight of 724.95 g/mol, XLogP of 13.38, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 132516807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).