3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine

C36H28N2O4 — CID 176881179

IUPAC3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2ccco2)c2ccco2)c2ccc3ccc(N(c4ccco4)c4ccco4)c4ccc1c2c34
InChIInChI=1S/C36H28N2O4/c1-36(2,3)27-22-29(38(32-10-6-20-41-32)33-11-7-21-42-33)26-14-12-23-13-17-28(25-16-15-24(27)35(26)34(23)25)37(30-8-4-18-39-30)31-9-5-19-40-31/h4-22H,1-3H3
InChIKeyPBVXMECOLQNZIH-UHFFFAOYSA-N
MW552.63 g/mol
LogP11.19
Rot. Bonds6

About 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine

3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine (PubChem CID 176881179) has the molecular formula C36H28N2O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
PubChem CID176881179
Molecular FormulaC36H28N2O4
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2ccco2)c2ccco2)c2ccc3ccc(N(c4ccco4)c4ccco4)c4ccc1c2c34
InChIInChI=1S/C36H28N2O4/c1-36(2,3)27-22-29(38(32-10-6-20-41-32)33-11-7-21-42-33)26-14-12-23-13-17-28(25-16-15-24(27)35(26)34(23)25)37(30-8-4-18-39-30)31-9-5-19-40-31/h4-22H,1-3H3
InChIKeyPBVXMECOLQNZIH-UHFFFAOYSA-N
XLogP11.19
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
CID 164817666
N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
CID 176881279
3,8-ditert-butyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 121370541
1,6-ditert-butylpyrene
CID 628771
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
CID 176881440
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
CID 176881531
N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
CID 176881291
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
1-tert-butylcoronene
CID 23533016
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
CID 176881422
3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
CID 159953318

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine (CID 176881179) is 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine is CC(C)(C)c1cc(N(c2ccco2)c2ccco2)c2ccc3ccc(N(c4ccco4)c4ccco4)c4ccc1c2c34.
What is the InChIKey of 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine?
The InChIKey is PBVXMECOLQNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4/c1-36(2,3)27-22-29(38(32-10-6-20-41-32)33-11-7-21-42-33)26-14-12-23-13-17-28(25-16-15-24(27)35(26)34(23)25)37(30-8-4-18-39-30)31-9-5-19-40-31/h4-22H,1-3H3.
What are the key properties of 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine?
3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine has a molecular weight of 552.63 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).