1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine

C64H38F2N2O2 — CID 87618938

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine
SMILESFc1ccc(N(c2ccc3ccc4c(N(c5ccc(F)c(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C64H38F2N2O2/c65-53-33-29-43(37-51(53)39-13-3-1-4-14-39)67(57-21-11-19-47-45-17-7-9-23-59(45)69-63(47)57)55-35-27-41-26-32-50-56(36-28-42-25-31-49(55)61(41)62(42)50)68(44-30-34-54(66)52(38-44)40-15-5-2-6-16-40)58-22-12-20-48-46-18-8-10-24-60(46)70-64(48)58/h1-38H
InChIKeyMTTABOCJVPMDEH-UHFFFAOYSA-N
MW905.02 g/mol
LogP18.93
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine (PubChem CID 87618938) 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(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine
PubChem CID87618938
Molecular FormulaC64H38F2N2O2
Molecular Weight905.02 g/mol
Exact Mass904.29
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine
SMILESFc1ccc(N(c2ccc3ccc4c(N(c5ccc(F)c(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C64H38F2N2O2/c65-53-33-29-43(37-51(53)39-13-3-1-4-14-39)67(57-21-11-19-47-45-17-7-9-23-59(45)69-63(47)57)55-35-27-41-26-32-50-56(36-28-42-25-31-49(55)61(41)62(42)50)68(44-30-34-54(66)52(38-44)40-15-5-2-6-16-40)58-22-12-20-48-46-18-8-10-24-60(46)70-64(48)58/h1-38H
InChIKeyMTTABOCJVPMDEH-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(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine (CID 87618938) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine is Fc1ccc(N(c2ccc3ccc4c(N(c5ccc(F)c(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is MTTABOCJVPMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38F2N2O2/c65-53-33-29-43(37-51(53)39-13-3-1-4-14-39)67(57-21-11-19-47-45-17-7-9-23-59(45)69-63(47)57)55-35-27-41-26-32-50-56(36-28-42-25-31-49(55)61(41)62(42)50)68(44-30-34-54(66)52(38-44)40-15-5-2-6-16-40)58-22-12-20-48-46-18-8-10-24-60(46)70-64(48)58/h1-38H.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-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(4-fluoro-3-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 87618938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).