1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine

C69H45FN2O — CID 118547512

About 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine

1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine (PubChem CID 118547512) has the molecular formula C69H45FN2O and a molecular weight of 937.13 g/mol. Its IUPAC name is 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine
• PubChem CID: 118547512
• Molecular Formula: C69H45FN2O
• Molecular Weight: 937.13 g/mol
• Exact Mass: 936.35
• IUPAC Name: 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine
• SMILES: CC1(C)c2cccc3ccc4cc(N(c5ccccc5)c5ccc6ccc7c(N(c8c(F)cc(-c9ccccc9)cc8-c8ccccc8)c8cccc9c8oc8ccccc89)ccc8ccc5c6c87)cc1c4c23
• InChI: InChI=1S/C69H45FN2O/c1-69(2)56-25-14-20-44-28-29-47-38-50(41-57(69)66(47)65(44)56)71(49-21-10-5-11-22-49)59-36-32-45-31-35-54-60(37-33-46-30-34-53(59)63(45)64(46)54)72(61-26-15-24-52-51-23-12-13-27-62(51)73-68(52)61)67-55(43-18-8-4-9-19-43)39-48(40-58(67)70)42-16-6-3-7-17-42/h3-41H,1-2H3
• InChIKey: SBHALNYUJSDYJT-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.13
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine?

The IUPAC name of 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine (CID 118547512) is 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine?

The canonical SMILES for 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine is CC1(C)c2cccc3ccc4cc(N(c5ccccc5)c5ccc6ccc7c(N(c8c(F)cc(-c9ccccc9)cc8-c8ccccc8)c8cccc9c8oc8ccccc89)ccc8ccc5c6c87)cc1c4c23.

What is the InChIKey of 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine?

The InChIKey is SBHALNYUJSDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45FN2O/c1-69(2)56-25-14-20-44-28-29-47-38-50(41-57(69)66(47)65(44)56)71(49-21-10-5-11-22-49)59-36-32-45-31-35-54-60(37-33-46-30-34-53(59)63(45)64(46)54)72(61-26-15-24-52-51-23-12-13-27-62(51)73-68(52)61)67-55(43-18-8-4-9-19-43)39-48(40-58(67)70)42-16-6-3-7-17-42/h3-41H,1-2H3.

What are the key properties of 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine?

1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine has a molecular weight of 937.13 g/mol, XLogP of 19.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzofuran-4-yl-6-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-1-N-(2-fluoro-4,6-diphenylphenyl)-6-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 118547512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).