[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol

C34H29NS — CID 164745620

IUPAC[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CS)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C34H29NS/c1-34(2)32-11-7-6-10-30(32)31-21-20-29(22-33(31)34)35(27-16-12-24(23-36)13-17-27)28-18-14-26(15-19-28)25-8-4-3-5-9-25/h3-22,36H,23H2,1-2H3
InChIKeySUTXQFDXVFHUOR-UHFFFAOYSA-N
MW483.68 g/mol
LogP9.56
Rot. Bonds5

About [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol

[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol (PubChem CID 164745620) has the molecular formula C34H29NS and a molecular weight of 483.68 g/mol. Its IUPAC name is [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
PubChem CID164745620
Molecular FormulaC34H29NS
Molecular Weight483.68 g/mol
Exact Mass483.20
IUPAC Name[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CS)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C34H29NS/c1-34(2)32-11-7-6-10-30(32)31-21-20-29(22-33(31)34)35(27-16-12-24(23-36)13-17-27)28-18-14-26(15-19-28)25-8-4-3-5-9-25/h3-22,36H,23H2,1-2H3
InChIKeySUTXQFDXVFHUOR-UHFFFAOYSA-N
XLogP9.56
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 59.56
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,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
CID 164745606
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
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
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-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
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
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156578688
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399

Frequently Asked Questions

What is the IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol?
The IUPAC name of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol (CID 164745620) is [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol.
What is the SMILES notation for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol?
The canonical SMILES for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol is CC1(C)c2ccccc2-c2ccc(N(c3ccc(CS)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol?
The InChIKey is SUTXQFDXVFHUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NS/c1-34(2)32-11-7-6-10-30(32)31-21-20-29(22-33(31)34)35(27-16-12-24(23-36)13-17-27)28-18-14-26(15-19-28)25-8-4-3-5-9-25/h3-22,36H,23H2,1-2H3.
What are the key properties of [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol?
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol has a molecular weight of 483.68 g/mol, XLogP of 9.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol is sourced from PubChem (CID 164745620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).