6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine

C55H41NOS — CID 164707130

IUPAC6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine
SMILESCC(C)(C)Oc1ccc2c(c1)Sc1cc(Nc3cccc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C55H41NOS/c1-54(2,3)57-43-26-29-51-53(34-43)58-52-33-42(25-28-50(52)55(51)48-20-8-6-18-46(48)47-19-7-9-21-49(47)55)56-41-16-11-15-38(32-41)36-13-10-14-37(30-36)39-24-27-45-40(31-39)23-22-35-12-4-5-17-44(35)45/h4-34,56H,1-3H3
InChIKeyJNKDPRMOZPNFKR-UHFFFAOYSA-N
MW764.01 g/mol
LogP15.08
Rot. Bonds5

About 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine

6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine (PubChem CID 164707130) has the molecular formula C55H41NOS and a molecular weight of 764.01 g/mol. Its IUPAC name is 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound Name6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine
PubChem CID164707130
Molecular FormulaC55H41NOS
Molecular Weight764.01 g/mol
Exact Mass763.29
IUPAC Name6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine
SMILESCC(C)(C)Oc1ccc2c(c1)Sc1cc(Nc3cccc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C55H41NOS/c1-54(2,3)57-43-26-29-51-53(34-43)58-52-33-42(25-28-50(52)55(51)48-20-8-6-18-46(48)47-19-7-9-21-49(47)55)56-41-16-11-15-38(32-41)36-13-10-14-37(30-36)39-24-27-45-40(31-39)23-22-35-12-4-5-17-44(35)45/h4-34,56H,1-3H3
InChIKeyJNKDPRMOZPNFKR-UHFFFAOYSA-N
XLogP15.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.01
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-naphthalen-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-amine
CID 164707085
N-phenyl-3-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 138568457
N-(4-phenylphenyl)-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 138577304
N-phenyl-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 166714648
3-(9,9-dimethylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 154972890
N-(3-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 172544682
N-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 177121667
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
9,9-bis(4-tert-butylphenyl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 177114050
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
N-(7'-phenylspiro[fluorene-9,9'-thioxanthene]-3'-yl)dibenzofuran-1-amine
CID 169305108
N-spiro[fluorene-9,9'-thioxanthene]-3'-ylnaphtho[2,3-b][1]benzofuran-4-amine
CID 166959966

Frequently Asked Questions

What is the IUPAC name of 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine?
The IUPAC name of 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine (CID 164707130) is 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine.
What is the SMILES notation for 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine?
The canonical SMILES for 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine is CC(C)(C)Oc1ccc2c(c1)Sc1cc(Nc3cccc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine?
The InChIKey is JNKDPRMOZPNFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41NOS/c1-54(2,3)57-43-26-29-51-53(34-43)58-52-33-42(25-28-50(52)55(51)48-20-8-6-18-46(48)47-19-7-9-21-49(47)55)56-41-16-11-15-38(32-41)36-13-10-14-37(30-36)39-24-27-45-40(31-39)23-22-35-12-4-5-17-44(35)45/h4-34,56H,1-3H3.
What are the key properties of 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine?
6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine has a molecular weight of 764.01 g/mol, XLogP of 15.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[(2-methylpropan-2-yl)oxy]-N-[3-(3-phenanthren-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 164707130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).