7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine

C58H44N2O2 — CID 122578909

IUPAC7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
SMILESCc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2oc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C58H44N2O2/c1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49/h6-34H,1-5H3
InChIKeyGULGKFINEOJXPC-UHFFFAOYSA-N
MW801.00 g/mol
LogP17.24
Rot. Bonds6

About 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine (PubChem CID 122578909) has the molecular formula C58H44N2O2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
PubChem CID122578909
Molecular FormulaC58H44N2O2
Molecular Weight801.00 g/mol
Exact Mass800.34
IUPAC Name7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
SMILESCc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2oc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C58H44N2O2/c1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49/h6-34H,1-5H3
InChIKeyGULGKFINEOJXPC-UHFFFAOYSA-N
XLogP17.24
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 517.24
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

7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-dimethylphenyl)-7-methylpyrene-1,3-diamine
CID 122578846
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
CID 90057595
12,12-ditert-butyl-7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140243
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
1-N,6-N-di(dibenzofuran-4-yl)-3-ethyl-1-N,6-N-bis(2-methylphenyl)-8-propylpyrene-1,6-diamine
CID 164818471
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
CID 122578950
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine (CID 122578909) is 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine is Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2oc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1oc1ccccc12.
What is the InChIKey of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?
The InChIKey is GULGKFINEOJXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2O2/c1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49/h6-34H,1-5H3.
What are the key properties of 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine has a molecular weight of 801.00 g/mol, XLogP of 17.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122578909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).