N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline

C34H38FN — CID 142500116

IUPACN-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline
SMILESCc1ccc(N(C2=CCCC=C2)c2ccccc2)cc1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C34H38FN/c1-23-18-19-27(36(25-14-10-8-11-15-25)26-16-12-9-13-17-26)22-28(23)24-20-29-31(30(35)21-24)33(4,5)34(6,7)32(29,2)3/h8,10-12,14-22H,9,13H2,1-7H3
InChIKeyIJPPKNZALCCLOU-UHFFFAOYSA-N
MW479.68 g/mol
LogP9.77
Rot. Bonds4

About N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline

N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline (PubChem CID 142500116) has the molecular formula C34H38FN and a molecular weight of 479.68 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline
PubChem CID142500116
Molecular FormulaC34H38FN
Molecular Weight479.68 g/mol
Exact Mass479.30
IUPAC NameN-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline
SMILESCc1ccc(N(C2=CCCC=C2)c2ccccc2)cc1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C34H38FN/c1-23-18-19-27(36(25-14-10-8-11-15-25)26-16-12-9-13-17-26)22-28(23)24-20-29-31(30(35)21-24)33(4,5)34(6,7)32(29,2)3/h8,10-12,14-22H,9,13H2,1-7H3
InChIKeyIJPPKNZALCCLOU-UHFFFAOYSA-N
XLogP9.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine
CID 142500838
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
1-N,3-N-bis[3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 142500793
N,N-bis(4-bromophenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)naphthalen-1-amine
CID 147984412
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline
CID 70885493
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethane
CID 145177184
N-cyclohexa-1,5-dien-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 71051952
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(5,6-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 167036999
4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-bis(9,9-dimethylfluoren-2-yl)-2-(9-naphthalen-1-ylcarbazol-3-yl)-1-N-phenylbenzene-1,4-diamine
CID 87174608

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline (CID 142500116) is N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline is Cc1ccc(N(C2=CCCC=C2)c2ccccc2)cc1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline?
The InChIKey is IJPPKNZALCCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN/c1-23-18-19-27(36(25-14-10-8-11-15-25)26-16-12-9-13-17-26)22-28(23)24-20-29-31(30(35)21-24)33(4,5)34(6,7)32(29,2)3/h8,10-12,14-22H,9,13H2,1-7H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline?
N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline has a molecular weight of 479.68 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline is sourced from PubChem (CID 142500116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).