2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

C82H78N2O2 — CID 129133505

About 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (PubChem CID 129133505) has the molecular formula C82H78N2O2 and a molecular weight of 1123.54 g/mol. Its IUPAC name is 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• PubChem CID: 129133505
• Molecular Formula: C82H78N2O2
• Molecular Weight: 1123.54 g/mol
• Exact Mass: 1122.61
• IUPAC Name: 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
• SMILES: CC(C)c1ccc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)cc1
• InChI: InChI=1S/C82H78N2O2/c1-48(2)54-33-37-58(38-34-54)83(74-31-19-27-63(80(74)85)57-22-17-21-56(45-57)62-25-15-13-23-60(62)50(5)6)76-46-72(52(9)10)65-42-44-71-77(47-73(53(11)12)66-41-43-70(76)78(65)79(66)71)84(59-39-35-55(36-40-59)49(3)4)75-32-20-30-69-68-29-18-28-67(81(68)86-82(69)75)64-26-16-14-24-61(64)51(7)8/h13-53,85H,1-12H3
• InChIKey: CZEDWAXMYLHKRB-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 39.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.54
LogP ≤ 5	24.87
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 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The IUPAC name of 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (CID 129133505) is 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

What is the SMILES notation for 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The canonical SMILES for 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is CC(C)c1ccc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)cc1.

What is the InChIKey of 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

The InChIKey is CZEDWAXMYLHKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78N2O2/c1-48(2)54-33-37-58(38-34-54)83(74-31-19-27-63(80(74)85)57-22-17-21-56(45-57)62-25-15-13-23-60(62)50(5)6)76-46-72(52(9)10)65-42-44-71-77(47-73(53(11)12)66-41-43-70(76)78(65)79(66)71)84(59-39-35-55(36-40-59)49(3)4)75-32-20-30-69-68-29-18-28-67(81(68)86-82(69)75)64-26-16-14-24-61(64)51(7)8/h13-53,85H,1-12H3.

What are the key properties of 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?

2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol has a molecular weight of 1123.54 g/mol, XLogP of 24.87, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is sourced from PubChem (CID 129133505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).