1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C70H50F2N2O2 — CID 87618145

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc(F)c(-c3ccccc3)c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(F)c(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C70H50F2N2O2/c1-41(2)55-39-63(73(45-29-35-59(71)57(37-45)43-17-7-5-8-18-43)61-25-15-23-51-47-21-11-13-27-65(47)75-69(51)61)53-34-32-50-56(42(3)4)40-64(54-33-31-49(55)67(53)68(50)54)74(46-30-36-60(72)58(38-46)44-19-9-6-10-20-44)62-26-16-24-52-48-22-12-14-28-66(48)76-70(52)62/h5-42H,1-4H3
InChIKeyJBNRJYPBFUFZQT-UHFFFAOYSA-N
MW989.18 g/mol
LogP21.18
Rot. Bonds10

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 87618145) has the molecular formula C70H50F2N2O2 and a molecular weight of 989.18 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID87618145
Molecular FormulaC70H50F2N2O2
Molecular Weight989.18 g/mol
Exact Mass988.38
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc(F)c(-c3ccccc3)c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(F)c(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C70H50F2N2O2/c1-41(2)55-39-63(73(45-29-35-59(71)57(37-45)43-17-7-5-8-18-43)61-25-15-23-51-47-21-11-13-27-65(47)75-69(51)61)53-34-32-50-56(42(3)4)40-64(54-33-31-49(55)67(53)68(50)54)74(46-30-36-60(72)58(38-46)44-19-9-6-10-20-44)62-26-16-24-52-48-22-12-14-28-66(48)76-70(52)62/h5-42H,1-4H3
InChIKeyJBNRJYPBFUFZQT-UHFFFAOYSA-N
XLogP21.18
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.18
LogP ≤ 521.18
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)-3,8-di(propan-2-yl)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)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 87618145) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)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)-3,8-di(propan-2-yl)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)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc(F)c(-c3ccccc3)c2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(F)c(-c5ccccc5)c4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is JBNRJYPBFUFZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50F2N2O2/c1-41(2)55-39-63(73(45-29-35-59(71)57(37-45)43-17-7-5-8-18-43)61-25-15-23-51-47-21-11-13-27-65(47)75-69(51)61)53-34-32-50-56(42(3)4)40-64(54-33-31-49(55)67(53)68(50)54)74(46-30-36-60(72)58(38-46)44-19-9-6-10-20-44)62-26-16-24-52-48-22-12-14-28-66(48)76-70(52)62/h5-42H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluoro-3-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 989.18 g/mol, XLogP of 21.18, 10 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)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 87618145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).