3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine

C82H72N2O2 — CID 134524451

About 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine

3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine (PubChem CID 134524451) has the molecular formula C82H72N2O2 and a molecular weight of 1117.49 g/mol. Its IUPAC name is 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine
• PubChem CID: 134524451
• Molecular Formula: C82H72N2O2
• Molecular Weight: 1117.49 g/mol
• Exact Mass: 1116.56
• IUPAC Name: 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine
• SMILES: CCc1cccc(Nc2c(-c3cc4c(C5CCCC5)cc(N(c5cccc(CC)c5)c5cccc6c5oc5c(-c7ccccc7CC)cccc56)c5ccc6c(C7CCCC7)ccc3c6c45)ccc3c2oc2c(-c4ccccc4CC)cccc23)c1
• InChI: InChI=1S/C82H72N2O2/c1-5-50-22-17-30-56(46-50)83-78-63(43-44-69-67-37-20-35-65(80(67)86-82(69)78)59-33-16-14-25-53(59)8-4)72-48-73-71(55-28-11-12-29-55)49-75(70-45-42-61-60(54-26-9-10-27-54)40-41-62(72)76(61)77(70)73)84(57-31-18-23-51(6-2)47-57)74-39-21-38-68-66-36-19-34-64(79(66)85-81(68)74)58-32-15-13-24-52(58)7-3/h13-25,30-49,54-55,83H,5-12,26-29H2,1-4H3
• InChIKey: GIAPDYIWFRJHIF-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 41.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.49
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine?

The IUPAC name of 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine (CID 134524451) is 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine?

The canonical SMILES for 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine is CCc1cccc(Nc2c(-c3cc4c(C5CCCC5)cc(N(c5cccc(CC)c5)c5cccc6c5oc5c(-c7ccccc7CC)cccc56)c5ccc6c(C7CCCC7)ccc3c6c45)ccc3c2oc2c(-c4ccccc4CC)cccc23)c1.

What is the InChIKey of 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine?

The InChIKey is GIAPDYIWFRJHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H72N2O2/c1-5-50-22-17-30-56(46-50)83-78-63(43-44-69-67-37-20-35-65(80(67)86-82(69)78)59-33-16-14-25-53(59)8-4)72-48-73-71(55-28-11-12-29-55)49-75(70-45-42-61-60(54-26-9-10-27-54)40-41-62(72)76(61)77(70)73)84(57-31-18-23-51(6-2)47-57)74-39-21-38-68-66-36-19-34-64(79(66)85-81(68)74)58-32-15-13-24-52(58)7-3/h13-25,30-49,54-55,83H,5-12,26-29H2,1-4H3.

What are the key properties of 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine?

3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine has a molecular weight of 1117.49 g/mol, XLogP of 24.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,6-dicyclopentyl-8-(3-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-4-yl]-6-(2-ethylphenyl)-N-(3-ethylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 134524451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).