N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine

C58H55NO2 — CID 168805295

About N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine

N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 168805295) has the molecular formula C58H55NO2 and a molecular weight of 798.08 g/mol. Its IUPAC name is N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
• PubChem CID: 168805295
• Molecular Formula: C58H55NO2
• Molecular Weight: 798.08 g/mol
• Exact Mass: 797.42
• IUPAC Name: N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
• SMILES: C1=CC2C3=C(C=CCC3C3=CCC(N(C4=CCC(C5=CC6C7=C(OC6C=C5)C(c5ccccc5)=CCC7)C=C4)C4=CC=C(C5=CC6=C(C=CCC6)CC5)CC4)C=C3)O[C@H]2C=C1
• InChI: InChI=1S/C58H55NO2/c1-2-11-41(12-3-1)50-16-8-17-51-53-37-45(28-35-55(53)61-58(50)51)40-24-31-47(32-25-40)59(46-29-22-39(23-30-46)44-21-20-38-10-4-5-13-43(38)36-44)48-33-26-42(27-34-48)49-15-9-19-56-57(49)52-14-6-7-18-54(52)60-56/h1-4,6-7,9-12,14,16,18-19,22,24,26-29,31-33,35-37,40,48-49,52-55H,5,8,13,15,17,20-21,23,25,30,34H2/t40?,48?,49?,52?,53?,54-,55?/m0/s1
• InChIKey: UGSLZNBMHGKTNI-YUPUMQHLSA-N
• XLogP: 13.59
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.08
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?

The IUPAC name of N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine (CID 168805295) is N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine.

What is the SMILES notation for N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?

The canonical SMILES for N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine is C1=CC2C3=C(C=CCC3C3=CCC(N(C4=CCC(C5=CC6C7=C(OC6C=C5)C(c5ccccc5)=CCC7)C=C4)C4=CC=C(C5=CC6=C(C=CCC6)CC5)CC4)C=C3)O[C@H]2C=C1.

What is the InChIKey of N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?

The InChIKey is UGSLZNBMHGKTNI-YUPUMQHLSA-N. The full InChI is InChI=1S/C58H55NO2/c1-2-11-41(12-3-1)50-16-8-17-51-53-37-45(28-35-55(53)61-58(50)51)40-24-31-47(32-25-40)59(46-29-22-39(23-30-46)44-21-20-38-10-4-5-13-43(38)36-44)48-33-26-42(27-34-48)49-15-9-19-56-57(49)52-14-6-7-18-54(52)60-56/h1-4,6-7,9-12,14,16,18-19,22,24,26-29,31-33,35-37,40,48-49,52-55H,5,8,13,15,17,20-21,23,25,30,34H2/t40?,48?,49?,52?,53?,54-,55?/m0/s1.

What are the key properties of N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine?

N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 798.08 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 168805295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).