1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine

C64H38F2N2O2 — CID 87618841

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine
SMILESFc1cccc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cccc4-c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C64H38F2N2O2/c65-51-25-11-21-43(39-15-3-1-4-16-39)61(51)67(55-27-13-23-47-45-19-7-9-29-57(45)69-63(47)55)53-37-33-41-32-36-50-54(38-34-42-31-35-49(53)59(41)60(42)50)68(62-44(22-12-26-52(62)66)40-17-5-2-6-18-40)56-28-14-24-48-46-20-8-10-30-58(46)70-64(48)56/h1-38H
InChIKeyYXBPIQLYMFQRRO-UHFFFAOYSA-N
MW905.02 g/mol
LogP18.93
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine (PubChem CID 87618841) has the molecular formula C64H38F2N2O2 and a molecular weight of 905.02 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine
PubChem CID87618841
Molecular FormulaC64H38F2N2O2
Molecular Weight905.02 g/mol
Exact Mass904.29
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine
SMILESFc1cccc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cccc4-c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C64H38F2N2O2/c65-51-25-11-21-43(39-15-3-1-4-16-39)61(51)67(55-27-13-23-47-45-19-7-9-29-57(45)69-63(47)55)53-37-33-41-32-36-50-54(38-34-42-31-35-49(53)59(41)60(42)50)68(62-44(22-12-26-52(62)66)40-17-5-2-6-18-40)56-28-14-24-48-46-20-8-10-30-58(46)70-64(48)56/h1-38H
InChIKeyYXBPIQLYMFQRRO-UHFFFAOYSA-N
XLogP18.93
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.02
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine (CID 87618841) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine is Fc1cccc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cccc4-c4ccccc4)c4cccc5c4oc4ccccc45)ccc4ccc1c2c43)c1cccc2c1oc1ccccc12.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is YXBPIQLYMFQRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38F2N2O2/c65-51-25-11-21-43(39-15-3-1-4-16-39)61(51)67(55-27-13-23-47-45-19-7-9-29-57(45)69-63(47)55)53-37-33-41-32-36-50-54(38-34-42-31-35-49(53)59(41)60(42)50)68(62-44(22-12-26-52(62)66)40-17-5-2-6-18-40)56-28-14-24-48-46-20-8-10-30-58(46)70-64(48)56/h1-38H.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 905.02 g/mol, XLogP of 18.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-fluoro-6-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 87618841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).