4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline

C42H36N2O — CID 100914279

IUPAC4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)c3ccccc3-c3ccccc3C23c2ccccc2Oc2ccccc23)cc1
InChIInChI=1S/C42H36N2O/c1-43(2)31-25-21-29(22-26-31)41(30-23-27-32(28-24-30)44(3)4)35-15-7-5-13-33(35)34-14-6-8-16-36(34)42(41)37-17-9-11-19-39(37)45-40-20-12-10-18-38(40)42/h5-28H,1-4H3
InChIKeyFJEHVBIKLPZSKG-UHFFFAOYSA-N
MW584.76 g/mol
LogP9.27
Rot. Bonds4

About 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline

4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline (PubChem CID 100914279) has the molecular formula C42H36N2O and a molecular weight of 584.76 g/mol. Its IUPAC name is 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline
PubChem CID100914279
Molecular FormulaC42H36N2O
Molecular Weight584.76 g/mol
Exact Mass584.28
IUPAC Name4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)c3ccccc3-c3ccccc3C23c2ccccc2Oc2ccccc23)cc1
InChIInChI=1S/C42H36N2O/c1-43(2)31-25-21-29(22-26-31)41(30-23-27-32(28-24-30)44(3)4)35-15-7-5-13-33(35)34-14-6-8-16-36(34)42(41)37-17-9-11-19-39(37)45-40-20-12-10-18-38(40)42/h5-28H,1-4H3
InChIKeyFJEHVBIKLPZSKG-UHFFFAOYSA-N
XLogP9.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(9-fluoro-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-ylidene)methyl]-N,N-dimethylaniline
CID 10906044
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(3-trityloxyphenyl)penta-1,4-dien-3-one
CID 54580170
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57413039
4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,3-dimethylphenyl)methyl]-N,N-dimethylaniline
CID 2825071
4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethylaniline
CID 2825072
1-[[4-(2-Naphthalen-1-yloxyethyl)phenyl]methyl]-4-phenylpiperazine;dihydrochloride
CID 155566491
1-(4-Methylphenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145970441
1-Phenyl-4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]phenyl]methyl]piperazine;dihydrochloride
CID 155538797
4-[(E)-2-[10-[(E)-2-[4-[6-[6-[4-[(E)-2-[10-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenoxy]hexyldiselanyl]hexoxy]phenyl]ethenyl]anthracen-9-yl]ethenyl]-N,N-dimethylaniline
CID 171356106
Dihydrotetramethylrosamine
CID 128351
Benzyl(4-xanthen-9-ylphenyl)amine
CID 3095678
5'-methyl-5'H-spiro[chromene-2,6'-phenanthridine]
CID 2841259

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline (CID 100914279) is 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)c3ccccc3-c3ccccc3C23c2ccccc2Oc2ccccc23)cc1.
What is the InChIKey of 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline?
The InChIKey is FJEHVBIKLPZSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O/c1-43(2)31-25-21-29(22-26-31)41(30-23-27-32(28-24-30)44(3)4)35-15-7-5-13-33(35)34-14-6-8-16-36(34)42(41)37-17-9-11-19-39(37)45-40-20-12-10-18-38(40)42/h5-28H,1-4H3.
What are the key properties of 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline?
4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline has a molecular weight of 584.76 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-(dimethylamino)phenyl]spiro[phenanthrene-10,9'-xanthene]-9-yl]-N,N-dimethylaniline is sourced from PubChem (CID 100914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).