1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine

C56H40N2O2 — CID 121274496

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(C)c(N(c2ccc3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C56H40N2O2/c1-33-19-21-35(3)49(31-33)57(47-15-9-13-41-39-11-5-7-17-51(39)59-55(41)47)45-29-25-37-24-28-44-46(30-26-38-23-27-43(45)53(37)54(38)44)58(50-32-34(2)20-22-36(50)4)48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48/h5-32H,1-4H3
InChIKeyMMDHDMQNARKJKO-UHFFFAOYSA-N
MW772.95 g/mol
LogP16.56
Rot. Bonds6

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 121274496) has the molecular formula C56H40N2O2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
PubChem CID121274496
Molecular FormulaC56H40N2O2
Molecular Weight772.95 g/mol
Exact Mass772.31
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(C)c(N(c2ccc3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C56H40N2O2/c1-33-19-21-35(3)49(31-33)57(47-15-9-13-41-39-11-5-7-17-51(39)59-55(41)47)45-29-25-37-24-28-44-46(30-26-38-23-27-43(45)53(37)54(38)44)58(50-32-34(2)20-22-36(50)4)48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48/h5-32H,1-4H3
InChIKeyMMDHDMQNARKJKO-UHFFFAOYSA-N
XLogP16.56
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine (CID 121274496) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine is Cc1ccc(C)c(N(c2ccc3ccc4c(N(c5cc(C)ccc5C)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine?
The InChIKey is MMDHDMQNARKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2O2/c1-33-19-21-35(3)49(31-33)57(47-15-9-13-41-39-11-5-7-17-51(39)59-55(41)47)45-29-25-37-24-28-44-46(30-26-38-23-27-43(45)53(37)54(38)44)58(50-32-34(2)20-22-36(50)4)48-16-10-14-42-40-12-6-8-18-52(40)60-56(42)48/h5-32H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 772.95 g/mol, XLogP of 16.56, 6 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(2,5-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 121274496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).