N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C37H29NO2S — CID 163638104

IUPACN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C4=CC=C(c5ccccc5)S4(=O)=O)cc3)cc21
InChIInChI=1S/C37H29NO2S/c1-37(2)33-16-10-9-15-31(33)32-22-21-30(25-34(32)37)38(28-13-7-4-8-14-28)29-19-17-27(18-20-29)36-24-23-35(41(36,39)40)26-11-5-3-6-12-26/h3-25H,1-2H3
InChIKeyIBYBXLUOWDQVDR-UHFFFAOYSA-N
MW551.71 g/mol
LogP9.27
Rot. Bonds5

About N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 163638104) has the molecular formula C37H29NO2S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
PubChem CID163638104
Molecular FormulaC37H29NO2S
Molecular Weight551.71 g/mol
Exact Mass551.19
IUPAC NameN-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C4=CC=C(c5ccccc5)S4(=O)=O)cc3)cc21
InChIInChI=1S/C37H29NO2S/c1-37(2)33-16-10-9-15-31(33)32-22-21-30(25-34(32)37)38(28-13-7-4-8-14-28)29-19-17-27(18-20-29)36-24-23-35(41(36,39)40)26-11-5-3-6-12-26/h3-25H,1-2H3
InChIKeyIBYBXLUOWDQVDR-UHFFFAOYSA-N
XLogP9.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 163920472
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
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-phenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 137389722
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
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-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The IUPAC name of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 163638104) is N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.
What is the SMILES notation for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The canonical SMILES for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C4=CC=C(c5ccccc5)S4(=O)=O)cc3)cc21.
What is the InChIKey of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The InChIKey is IBYBXLUOWDQVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO2S/c1-37(2)33-16-10-9-15-31(33)32-22-21-30(25-34(32)37)38(28-13-7-4-8-14-28)29-19-17-27(18-20-29)36-24-23-35(41(36,39)40)26-11-5-3-6-12-26/h3-25H,1-2H3.
What are the key properties of N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 551.71 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-5-phenylthiophen-2-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 163638104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).