3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol

C36H33NS — CID 164745606

IUPAC3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCS)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C36H33NS/c1-36(2)34-13-7-6-12-32(34)33-23-22-31(25-35(33)36)37(29-18-14-26(15-19-29)9-8-24-38)30-20-16-28(17-21-30)27-10-4-3-5-11-27/h3-7,10-23,25,38H,8-9,24H2,1-2H3
InChIKeyUNXMSNUSPGXBHO-UHFFFAOYSA-N
MW511.73 g/mol
LogP9.99
Rot. Bonds7

About 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol

3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol (PubChem CID 164745606) has the molecular formula C36H33NS and a molecular weight of 511.73 g/mol. Its IUPAC name is 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol.

Molecular Properties

Compound Name3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
PubChem CID164745606
Molecular FormulaC36H33NS
Molecular Weight511.73 g/mol
Exact Mass511.23
IUPAC Name3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCS)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C36H33NS/c1-36(2)34-13-7-6-12-32(34)33-23-22-31(25-35(33)36)37(29-18-14-26(15-19-29)9-8-24-38)30-20-16-28(17-21-30)27-10-4-3-5-11-27/h3-7,10-23,25,38H,8-9,24H2,1-2H3
InChIKeyUNXMSNUSPGXBHO-UHFFFAOYSA-N
XLogP9.99
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
CID 164745620
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[4-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]anilino]phenyl]phenyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]aniline
CID 58876409
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
N-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol?
The IUPAC name of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol (CID 164745606) is 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol.
What is the SMILES notation for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol?
The canonical SMILES for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol is CC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCS)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol?
The InChIKey is UNXMSNUSPGXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NS/c1-36(2)34-13-7-6-12-32(34)33-23-22-31(25-35(33)36)37(29-18-14-26(15-19-29)9-8-24-38)30-20-16-28(17-21-30)27-10-4-3-5-11-27/h3-7,10-23,25,38H,8-9,24H2,1-2H3.
What are the key properties of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol?
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol has a molecular weight of 511.73 g/mol, XLogP of 9.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol is sourced from PubChem (CID 164745606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).