6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine

C48H28F2N2O4 — CID 176881219

IUPAC6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine
SMILESFc1cc(N(C2=COC3C=CC=CC23)c2coc3ccccc23)c2ccc3c(F)cc(N(c4coc5ccccc45)c4coc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C48H28F2N2O4/c49-35-21-37(51(39-23-53-43-13-5-1-9-29(39)43)40-24-54-44-14-6-2-10-30(40)44)33-19-17-28-36(50)22-38(34-20-18-27(35)47(33)48(28)34)52(41-25-55-45-15-7-3-11-31(41)45)42-26-56-46-16-8-4-12-32(42)46/h1-26,29,43H
InChIKeyFNGNMGLMRDLVOU-UHFFFAOYSA-N
MW734.76 g/mol
LogP13.69
Rot. Bonds6

About 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine

6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine (PubChem CID 176881219) has the molecular formula C48H28F2N2O4 and a molecular weight of 734.76 g/mol. Its IUPAC name is 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine
PubChem CID176881219
Molecular FormulaC48H28F2N2O4
Molecular Weight734.76 g/mol
Exact Mass734.20
IUPAC Name6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine
SMILESFc1cc(N(C2=COC3C=CC=CC23)c2coc3ccccc23)c2ccc3c(F)cc(N(c4coc5ccccc45)c4coc5ccccc45)c4ccc1c2c34
InChIInChI=1S/C48H28F2N2O4/c49-35-21-37(51(39-23-53-43-13-5-1-9-29(39)43)40-24-54-44-14-6-2-10-30(40)44)33-19-17-28-36(50)22-38(34-20-18-27(35)47(33)48(28)34)52(41-25-55-45-15-7-3-11-31(41)45)42-26-56-46-16-8-4-12-32(42)46/h1-26,29,43H
InChIKeyFNGNMGLMRDLVOU-UHFFFAOYSA-N
XLogP13.69
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 513.69
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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Frequently Asked Questions

What is the IUPAC name of 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine?
The IUPAC name of 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine (CID 176881219) is 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine.
What is the SMILES notation for 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine?
The canonical SMILES for 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine is Fc1cc(N(C2=COC3C=CC=CC23)c2coc3ccccc23)c2ccc3c(F)cc(N(c4coc5ccccc45)c4coc5ccccc45)c4ccc1c2c34.
What is the InChIKey of 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine?
The InChIKey is FNGNMGLMRDLVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F2N2O4/c49-35-21-37(51(39-23-53-43-13-5-1-9-29(39)43)40-24-54-44-14-6-2-10-30(40)44)33-19-17-28-36(50)22-38(34-20-18-27(35)47(33)48(28)34)52(41-25-55-45-15-7-3-11-31(41)45)42-26-56-46-16-8-4-12-32(42)46/h1-26,29,43H.
What are the key properties of 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine?
6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine has a molecular weight of 734.76 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3a,7a-dihydro-1-benzofuran-3-yl)-1-N,1-N,6-N-tris(1-benzofuran-3-yl)-3,8-difluoropyrene-1,6-diamine is sourced from PubChem (CID 176881219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).