1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

C59H47IN2O2 — CID 144919297

IUPAC1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc6c5oc5c(I(C)C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C(C)C)cccc23)c1
InChIInChI=1S/C59H47IN2O2/c1-35(2)42-17-9-18-43-45-20-11-23-52(58(45)63-56(42)43)61(40-15-7-13-36(3)33-40)50-31-27-38-26-30-48-51(32-28-39-25-29-47(50)54(38)55(39)48)62(41-16-8-14-37(4)34-41)53-24-12-21-46-44-19-10-22-49(60(5)6)57(44)64-59(46)53/h7-35H,1-6H3
InChIKeyXIQBJVMQVCCVJC-UHFFFAOYSA-N
MW942.94 g/mol
LogP18.00
Rot. Bonds8

About 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 144919297) has the molecular formula C59H47IN2O2 and a molecular weight of 942.94 g/mol. Its IUPAC name is 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
PubChem CID144919297
Molecular FormulaC59H47IN2O2
Molecular Weight942.94 g/mol
Exact Mass942.27
IUPAC Name1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc6c5oc5c(I(C)C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C(C)C)cccc23)c1
InChIInChI=1S/C59H47IN2O2/c1-35(2)42-17-9-18-43-45-20-11-23-52(58(45)63-56(42)43)61(40-15-7-13-36(3)33-40)50-31-27-38-26-30-48-51(32-28-39-25-29-47(50)54(38)55(39)48)62(41-16-8-14-37(4)34-41)53-24-12-21-46-44-19-10-22-49(60(5)6)57(44)64-59(46)53/h7-35H,1-6H3
InChIKeyXIQBJVMQVCCVJC-UHFFFAOYSA-N
XLogP18.00
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.94
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)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

Related Compounds

1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N-(2-methylphenyl)-6-N-(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine
CID 158236804
1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2,6-dimethylphenyl)dibenzofuran-4-yl]-1-N-(2-methylphenyl)-6-N-(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;ethane
CID 160809344
6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
CID 144919348
2-(N-[6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol;2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol;2-(N-[6-(2,6-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,6-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol;2-(N-[6-(3,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-3,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol;2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol;methane
CID 158159059
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(4-ethylphenyl)-1-N,6-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-propan-2-ylphenyl)pyrene-1,6-diamine
CID 159755671
1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene
CID 144918792
1-N,6-N-bis(6-butyldibenzofuran-4-yl)-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-ethyldibenzofuran-4-yl)-1-N,6-N-bis(4-ethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(4-ethylphenyl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)pyrene-1,6-diamine;1-N,6-N-bis(4-ethylphenyl)-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine;1-N,6-N-bis(4-ethylphenyl)-1-N,6-N-bis(6-propyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 157446420
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(4-ethylphenyl)-1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 161167879
9-N,23-N-bis(2-methylphenyl)-2,16-diphenyl-9-N,23-N-bis(6-propan-2-yldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155363244
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,6-N-bis(4-cyclohexylphenyl)-1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis[6-(2-ethylphenyl)dibenzofuran-4-yl]-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158323347

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (CID 144919297) is 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is Cc1cccc(N(c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc6c5oc5c(I(C)C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C(C)C)cccc23)c1.
What is the InChIKey of 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
The InChIKey is XIQBJVMQVCCVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47IN2O2/c1-35(2)42-17-9-18-43-45-20-11-23-52(58(45)63-56(42)43)61(40-15-7-13-36(3)33-40)50-31-27-38-26-30-48-51(32-28-39-25-29-47(50)54(38)55(39)48)62(41-16-8-14-37(4)34-41)53-24-12-21-46-44-19-10-22-49(60(5)6)57(44)64-59(46)53/h7-35H,1-6H3.
What are the key properties of 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?
1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 942.94 g/mol, XLogP of 18.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-(dimethyl-λ3-iodanyl)dibenzofuran-4-yl]-1-N,6-N-bis(3-methylphenyl)-6-N-(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144919297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).