9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine

C42H32ClNS — CID 166659279

IUPAC9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3cccc4c3-c3ccccc3C4(C)C)c3cccc4sc5cccc(Cl)c5c34)ccc21
InChIInChI=1S/C42H32ClNS/c1-41(2)29-14-7-5-12-26(29)28-24-25(22-23-31(28)41)44(35-19-11-21-37-40(35)39-33(43)17-10-20-36(39)45-37)34-18-9-16-32-38(34)27-13-6-8-15-30(27)42(32,3)4/h5-24H,1-4H3
InChIKeyCSWSYPYZVKAIDR-UHFFFAOYSA-N
MW618.25 g/mol
LogP12.79
Rot. Bonds3

About 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine

9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine (PubChem CID 166659279) has the molecular formula C42H32ClNS and a molecular weight of 618.25 g/mol. Its IUPAC name is 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine.

Molecular Properties

Compound Name9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine
PubChem CID166659279
Molecular FormulaC42H32ClNS
Molecular Weight618.25 g/mol
Exact Mass617.19
IUPAC Name9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3cccc4c3-c3ccccc3C4(C)C)c3cccc4sc5cccc(Cl)c5c34)ccc21
InChIInChI=1S/C42H32ClNS/c1-41(2)29-14-7-5-12-26(29)28-24-25(22-23-31(28)41)44(35-19-11-21-37-40(35)39-33(43)17-10-20-36(39)45-37)34-18-9-16-32-38(34)27-13-6-8-15-30(27)42(32,3)4/h5-24H,1-4H3
InChIKeyCSWSYPYZVKAIDR-UHFFFAOYSA-N
XLogP12.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.25
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 139568162
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 170119312
N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-1-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-4-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 163669612
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
N-(9-chlorodibenzothiophen-3-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 139525661
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 170143599
N-(9,9-dimethylfluoren-4-yl)-9,9-diphenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 134487997
N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine?
The IUPAC name of 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine (CID 166659279) is 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine.
What is the SMILES notation for 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine?
The canonical SMILES for 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine is CC1(C)c2ccccc2-c2cc(N(c3cccc4c3-c3ccccc3C4(C)C)c3cccc4sc5cccc(Cl)c5c34)ccc21.
What is the InChIKey of 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine?
The InChIKey is CSWSYPYZVKAIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32ClNS/c1-41(2)29-14-7-5-12-26(29)28-24-25(22-23-31(28)41)44(35-19-11-21-37-40(35)39-33(43)17-10-20-36(39)45-37)34-18-9-16-32-38(34)27-13-6-8-15-30(27)42(32,3)4/h5-24H,1-4H3.
What are the key properties of 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine?
9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine has a molecular weight of 618.25 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-(9,9-dimethylfluoren-3-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-1-amine is sourced from PubChem (CID 166659279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).