N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine

C54H47NS — CID 170141585

IUPACN-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine
SMILESCC1C=CC=C2Sc3c(cccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3ccccc3-c3cccc4c3-c3ccc(C(C)(C)C)cc3C4(C)C)C21
InChIInChI=1S/C54H47NS/c1-34-15-11-26-49-50(34)44-22-14-25-48(52(44)56-49)55(38-30-27-36(28-31-38)40-20-12-17-35-16-7-8-18-39(35)40)47-24-10-9-19-41(47)42-21-13-23-45-51(42)43-32-29-37(53(2,3)4)33-46(43)54(45,5)6/h7-34,50H,1-6H3
InChIKeyQGOLIFUUJNYOCQ-UHFFFAOYSA-N
MW742.04 g/mol
LogP15.53
Rot. Bonds5

About N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine

N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine (PubChem CID 170141585) has the molecular formula C54H47NS and a molecular weight of 742.04 g/mol. Its IUPAC name is N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine
PubChem CID170141585
Molecular FormulaC54H47NS
Molecular Weight742.04 g/mol
Exact Mass741.34
IUPAC NameN-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine
SMILESCC1C=CC=C2Sc3c(cccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3ccccc3-c3cccc4c3-c3ccc(C(C)(C)C)cc3C4(C)C)C21
InChIInChI=1S/C54H47NS/c1-34-15-11-26-49-50(34)44-22-14-25-48(52(44)56-49)55(38-30-27-36(28-31-38)40-20-12-17-35-16-7-8-18-39(35)40)47-24-10-9-19-41(47)42-21-13-23-45-51(42)43-32-29-37(53(2,3)4)33-46(43)54(45,5)6/h7-34,50H,1-6H3
InChIKeyQGOLIFUUJNYOCQ-UHFFFAOYSA-N
XLogP15.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.04
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170141223
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-2-phenylaniline
CID 170141284
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 170134747
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170303741
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-4-amine
CID 170117447
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine
CID 170138200
2',7'-ditert-butyl-N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170141214
N-(4-tert-butylphenyl)-9,9-dimethyl-N-[2-[8-(5-methylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 170291968
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355193
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170139291
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-1-amine
CID 170144166
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170137694

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine?
The IUPAC name of N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine (CID 170141585) is N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine.
What is the SMILES notation for N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine?
The canonical SMILES for N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine is CC1C=CC=C2Sc3c(cccc3N(c3ccc(-c4cccc5ccccc45)cc3)c3ccccc3-c3cccc4c3-c3ccc(C(C)(C)C)cc3C4(C)C)C21.
What is the InChIKey of N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine?
The InChIKey is QGOLIFUUJNYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47NS/c1-34-15-11-26-49-50(34)44-22-14-25-48(52(44)56-49)55(38-30-27-36(28-31-38)40-20-12-17-35-16-7-8-18-39(35)40)47-24-10-9-19-41(47)42-21-13-23-45-51(42)43-32-29-37(53(2,3)4)33-46(43)54(45,5)6/h7-34,50H,1-6H3.
What are the key properties of N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine?
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine has a molecular weight of 742.04 g/mol, XLogP of 15.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine is sourced from PubChem (CID 170141585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).