1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

C64H40N2O2 — CID 162003891

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5ccc2c3c45)cc1
InChIInChI=1S/C64H40N2O2/c1-5-19-41(20-6-1)53-39-57(65(43-23-9-3-10-24-43)55-31-17-29-49-45-27-13-15-33-59(45)67-63(49)55)51-38-36-48-54(42-21-7-2-8-22-42)40-58(52-37-35-47(53)61(51)62(48)52)66(44-25-11-4-12-26-44)56-32-18-30-50-46-28-14-16-34-60(46)68-64(50)56/h1-40H
InChIKeyLJPGAUPARKQRTA-UHFFFAOYSA-N
MW869.04 g/mol
LogP18.66
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (PubChem CID 162003891) has the molecular formula C64H40N2O2 and a molecular weight of 869.04 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
PubChem CID162003891
Molecular FormulaC64H40N2O2
Molecular Weight869.04 g/mol
Exact Mass868.31
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5ccc2c3c45)cc1
InChIInChI=1S/C64H40N2O2/c1-5-19-41(20-6-1)53-39-57(65(43-23-9-3-10-24-43)55-31-17-29-49-45-27-13-15-33-59(45)67-63(49)55)51-38-36-48-54(42-21-7-2-8-22-42)40-58(52-37-35-47(53)61(51)62(48)52)66(44-25-11-4-12-26-44)56-32-18-30-50-46-28-14-16-34-60(46)68-64(50)56/h1-40H
InChIKeyLJPGAUPARKQRTA-UHFFFAOYSA-N
XLogP18.66
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 518.66
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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Related Compounds

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-fluorophenyl)-3,8-diphenylpyrene-1,6-diamine
CID 161326103
4-[[6-(4-cyano-N-dibenzofuran-4-ylanilino)-3,8-diphenylpyren-1-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 166788491
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methyl-3-phenylphenyl)-3,8-diphenylpyrene-1,6-diamine
CID 159400063
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(4-methylnaphthalen-1-yl)-3,8-diphenylpyrene-1,6-diamine
CID 159400062
N-dibenzofuran-4-yl-N,5-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167403132
N-dibenzofuran-3-yl-N,5-diphenylnaphtho[1,2-b][1]benzofuran-10-amine
CID 167144409
N-[4-[4-(N-dibenzofuran-4-yl-4-phenylanilino)-3-phenylphenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 146582246
N-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167397842
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744
N-[4-(3-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 168805436
N-phenyl-N-[6-[4-(N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012296
N-[4-(2-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 164744376

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine (CID 162003891) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine is c1ccc(-c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5ccc2c3c45)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
The InChIKey is LJPGAUPARKQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O2/c1-5-19-41(20-6-1)53-39-57(65(43-23-9-3-10-24-43)55-31-17-29-49-45-27-13-15-33-59(45)67-63(49)55)51-38-36-48-54(42-21-7-2-8-22-42)40-58(52-37-35-47(53)61(51)62(48)52)66(44-25-11-4-12-26-44)56-32-18-30-50-46-28-14-16-34-60(46)68-64(50)56/h1-40H.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine has a molecular weight of 869.04 g/mol, XLogP of 18.66, 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,3,8-tetraphenylpyrene-1,6-diamine is sourced from PubChem (CID 162003891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).