N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine

C49H31NO2 — CID 167176662

IUPACN-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=CC=CC(=C5)C6=CC7=C(C=C6)C8(C9=CC=CC=C97)C1=CC=CC=C1OC1=CC=CC=C81
InChIInChI=1S/C49H31NO2/c1-2-14-34(15-3-1)50(36-26-27-39-38-18-5-9-22-45(38)51-48(39)31-36)35-16-12-13-32(29-35)33-25-28-42-40(30-33)37-17-4-6-19-41(37)49(42)43-20-7-10-23-46(43)52-47-24-11-8-21-44(47)49/h1-31H
InChIKeyVNNHDQVUSQXXJY-UHFFFAOYSA-N
MW665.80 g/mol
LogP12.90
Rot. Bonds4

About N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine

N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine (PubChem CID 167176662) has the molecular formula C49H31NO2 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine
PubChem CID167176662
Molecular FormulaC49H31NO2
Molecular Weight665.80 g/mol
Exact Mass665.24
IUPAC NameN-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=CC=CC(=C5)C6=CC7=C(C=C6)C8(C9=CC=CC=C97)C1=CC=CC=C1OC1=CC=CC=C81
InChIInChI=1S/C49H31NO2/c1-2-14-34(15-3-1)50(36-26-27-39-38-18-5-9-22-45(38)51-48(39)31-36)35-16-12-13-32(29-35)33-25-28-42-40(30-33)37-17-4-6-19-41(37)49(42)43-20-7-10-23-46(43)52-47-24-11-8-21-44(47)49/h1-31H
InChIKeyVNNHDQVUSQXXJY-UHFFFAOYSA-N
XLogP12.90
TPSA25.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity1210

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine (CID 167176662) is N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine is C1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=CC=CC(=C5)C6=CC7=C(C=C6)C8(C9=CC=CC=C97)C1=CC=CC=C1OC1=CC=CC=C81.
What is the InChIKey of N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine?
The InChIKey is VNNHDQVUSQXXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NO2/c1-2-14-34(15-3-1)50(36-26-27-39-38-18-5-9-22-45(38)51-48(39)31-36)35-16-12-13-32(29-35)33-25-28-42-40(30-33)37-17-4-6-19-41(37)49(42)43-20-7-10-23-46(43)52-47-24-11-8-21-44(47)49/h1-31H.
What are the key properties of N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine?
N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine has a molecular weight of 665.80 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 167176662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).