2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

C52H32F3NO — CID 155609727

IUPAC2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccc4c5ccccc5c5oc(-c6ccccc6)c(-c6ccccc6)c5c4c3)cc2)c2ccc(-c3c(F)cc(F)cc3F)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H32F3NO/c53-38-31-46(54)48(47(55)32-38)35-22-27-41(28-23-35)56(39-16-8-3-9-17-39)40-25-20-33(21-26-40)37-24-29-43-42-18-10-11-19-44(42)52-50(45(43)30-37)49(34-12-4-1-5-13-34)51(57-52)36-14-6-2-7-15-36/h1-32H/i3D,8D,9D,16D,17D
InChIKeyRMABOAMFWMLXHZ-VRDWFHIRSA-N
MW748.86 g/mol
LogP15.29
Rot. Bonds7

About 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline

2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (PubChem CID 155609727) has the molecular formula C52H32F3NO and a molecular weight of 748.86 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
PubChem CID155609727
Molecular FormulaC52H32F3NO
Molecular Weight748.86 g/mol
Exact Mass748.27
IUPAC Name2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccc4c5ccccc5c5oc(-c6ccccc6)c(-c6ccccc6)c5c4c3)cc2)c2ccc(-c3c(F)cc(F)cc3F)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H32F3NO/c53-38-31-46(54)48(47(55)32-38)35-22-27-41(28-23-35)56(39-16-8-3-9-17-39)40-25-20-33(21-26-40)37-24-29-43-42-18-10-11-19-44(42)52-50(45(43)30-37)49(34-12-4-1-5-13-34)51(57-52)36-14-6-2-7-15-36/h1-32H/i3D,8D,9D,16D,17D
InChIKeyRMABOAMFWMLXHZ-VRDWFHIRSA-N
XLogP15.29
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-(2,3,5-triphenylphenanthro[10,9-b]furan-10-yl)phenyl]aniline
CID 155105429
N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 155105491
4-(2,3-diphenylphenanthro[9,10-b]furan-6-yl)-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 155105536
N,3,5-triphenyl-N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]aniline
CID 155105445
N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 155105495
N,N-bis(4-naphthalen-2-ylphenyl)-2,3-diphenylphenanthro[9,10-b]furan-6-amine
CID 155105509
N,N-bis(4-naphthalen-2-ylphenyl)-2,3-diphenylphenanthro[10,9-b]furan-9-amine
CID 155105546
7-(4,6,7,8,9,10,11-heptadeuterio-2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N,N-diphenyldibenzofuran-3-amine
CID 155609733
3-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 155105684
4-(2,3-diphenylphenanthro[10,9-b]furan-9-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 155105896
N,2,4-triphenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]aniline
CID 155105489
N-[4-(2,3-diphenylphenanthro[10,9-b]furan-10-yl)phenyl]-N-phenyl-4-(2,4,6-trifluorocyclohexyl)aniline
CID 170254540

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline (CID 155609727) is 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccc4c5ccccc5c5oc(-c6ccccc6)c(-c6ccccc6)c5c4c3)cc2)c2ccc(-c3c(F)cc(F)cc3F)cc2)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
The InChIKey is RMABOAMFWMLXHZ-VRDWFHIRSA-N. The full InChI is InChI=1S/C52H32F3NO/c53-38-31-46(54)48(47(55)32-38)35-22-27-41(28-23-35)56(39-16-8-3-9-17-39)40-25-20-33(21-26-40)37-24-29-43-42-18-10-11-19-44(42)52-50(45(43)30-37)49(34-12-4-1-5-13-34)51(57-52)36-14-6-2-7-15-36/h1-32H/i3D,8D,9D,16D,17D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline?
2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline has a molecular weight of 748.86 g/mol, XLogP of 15.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline is sourced from PubChem (CID 155609727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).