N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline

C58H41NS — CID 167177532

IUPACN-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c3)c21
InChIInChI=1S/C58H41NS/c1-57(2)51-26-11-12-27-52(51)58(49-24-9-6-20-45(49)46-21-7-10-25-50(46)58)53-28-15-23-44(56(53)57)40-16-14-19-43(36-40)59(41-17-4-3-5-18-41)42-33-30-38(31-34-42)39-32-35-48-47-22-8-13-29-54(47)60-55(48)37-39/h3-37H,1-2H3
InChIKeyPASXPQFRXZKMIP-UHFFFAOYSA-N
MW784.04 g/mol
LogP15.86
Rot. Bonds5

About N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline

N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline (PubChem CID 167177532) has the molecular formula C58H41NS and a molecular weight of 784.04 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
PubChem CID167177532
Molecular FormulaC58H41NS
Molecular Weight784.04 g/mol
Exact Mass783.30
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c3)c21
InChIInChI=1S/C58H41NS/c1-57(2)51-26-11-12-27-52(51)58(49-24-9-6-20-45(49)46-21-7-10-25-50(46)58)53-28-15-23-44(56(53)57)40-16-14-19-43(36-40)59(41-17-4-3-5-18-41)42-33-30-38(31-34-42)39-32-35-48-47-22-8-13-29-54(47)60-55(48)37-39/h3-37H,1-2H3
InChIKeyPASXPQFRXZKMIP-UHFFFAOYSA-N
XLogP15.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.04
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839988
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
N-(3-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-methyl-9-phenylfluoren-2-amine
CID 170218536
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-phenyldibenzothiophen-3-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159294805
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-naphthalen-2-ylaniline
CID 167323779
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
2-dibenzothiophen-3-yl-N-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 168839739
N-phenyl-N-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)dibenzothiophen-3-amine
CID 134551503
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 167177582
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3-amine
CID 167177645

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline (CID 167177532) is N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c3)c21.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline?
The InChIKey is PASXPQFRXZKMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41NS/c1-57(2)51-26-11-12-27-52(51)58(49-24-9-6-20-45(49)46-21-7-10-25-50(46)58)53-28-15-23-44(56(53)57)40-16-14-19-43(36-40)59(41-17-4-3-5-18-41)42-33-30-38(31-34-42)39-32-35-48-47-22-8-13-29-54(47)60-55(48)37-39/h3-37H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline?
N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline has a molecular weight of 784.04 g/mol, XLogP of 15.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline is sourced from PubChem (CID 167177532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).