1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole

C70H45N — CID 46846136

IUPAC1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole
SMILESCCn1c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C70H45N/c1-2-71-69(53-27-19-45(20-28-53)59-37-33-51-25-23-47-13-7-15-49-35-39-61(59)65(51)63(47)49)67(57-31-17-43-9-3-5-11-55(43)41-57)68(58-32-18-44-10-4-6-12-56(44)42-58)70(71)54-29-21-46(22-30-54)60-38-34-52-26-24-48-14-8-16-50-36-40-62(60)66(52)64(48)50/h3-42H,2H2,1H3
InChIKeyGXGLJQXKQIFAJQ-UHFFFAOYSA-N
MW900.14 g/mol
LogP19.61
Rot. Bonds7

About 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole

1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole (PubChem CID 46846136) has the molecular formula C70H45N and a molecular weight of 900.14 g/mol. Its IUPAC name is 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole.

Molecular Properties

Compound Name1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole
PubChem CID46846136
Molecular FormulaC70H45N
Molecular Weight900.14 g/mol
Exact Mass899.36
IUPAC Name1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole
SMILESCCn1c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C70H45N/c1-2-71-69(53-27-19-45(20-28-53)59-37-33-51-25-23-47-13-7-15-49-35-39-61(59)65(51)63(47)49)67(57-31-17-43-9-3-5-11-55(43)41-57)68(58-32-18-44-10-4-6-12-56(44)42-58)70(71)54-29-21-46(22-30-54)60-38-34-52-26-24-48-14-8-16-50-36-40-62(60)66(52)64(48)50/h3-42H,2H2,1H3
InChIKeyGXGLJQXKQIFAJQ-UHFFFAOYSA-N
XLogP19.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.14
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole?
The IUPAC name of 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole (CID 46846136) is 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole.
What is the SMILES notation for 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole?
The canonical SMILES for 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole is CCn1c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)c(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole?
The InChIKey is GXGLJQXKQIFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45N/c1-2-71-69(53-27-19-45(20-28-53)59-37-33-51-25-23-47-13-7-15-49-35-39-61(59)65(51)63(47)49)67(57-31-17-43-9-3-5-11-55(43)41-57)68(58-32-18-44-10-4-6-12-56(44)42-58)70(71)54-29-21-46(22-30-54)60-38-34-52-26-24-48-14-8-16-50-36-40-62(60)66(52)64(48)50/h3-42H,2H2,1H3.
What are the key properties of 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole?
1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole has a molecular weight of 900.14 g/mol, XLogP of 19.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dinaphthalen-2-yl-2,5-bis(4-pyren-1-ylphenyl)pyrrole is sourced from PubChem (CID 46846136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).