4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline

C33H33N — CID 154592716

IUPAC4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
SMILESCc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2c(c1)C1(C)CCC2(C)CC1
InChIInChI=1S/C33H33N/c1-24-22-28(34(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-16-29(24)25-14-17-30-31(23-25)33(3)20-18-32(30,2)19-21-33/h4-17,22-23H,18-21H2,1-3H3
InChIKeyNEQZSDILXVYGSB-UHFFFAOYSA-N
MW443.63 g/mol
LogP9.23
Rot. Bonds4

About 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline

4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline (PubChem CID 154592716) has the molecular formula C33H33N and a molecular weight of 443.63 g/mol. Its IUPAC name is 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
PubChem CID154592716
Molecular FormulaC33H33N
Molecular Weight443.63 g/mol
Exact Mass443.26
IUPAC Name4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
SMILESCc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2c(c1)C1(C)CCC2(C)CC1
InChIInChI=1S/C33H33N/c1-24-22-28(34(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-16-29(24)25-14-17-30-31(23-25)33(3)20-18-32(30,2)19-21-33/h4-17,22-23H,18-21H2,1-3H3
InChIKeyNEQZSDILXVYGSB-UHFFFAOYSA-N
XLogP9.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-bis(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-N,N-diphenylaniline
CID 142500621
3-(1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N,N-diphenylaniline
CID 142500857
N-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-(1,8-dimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;methane
CID 158552847
2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592837
3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025124
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
ethane;3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025123
5,5,8,8-tetramethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydronaphthalen-2-amine
CID 171735917
4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]aniline
CID 171735947
N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)aniline
CID 171735961
N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline
CID 142500084
3-methyl-N,N-diphenyl-4-(4,6,7-trideuterio-1,1,2,2,3,3-hexamethylinden-5-yl)aniline
CID 154592981

Frequently Asked Questions

What is the IUPAC name of 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline?
The IUPAC name of 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline (CID 154592716) is 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline.
What is the SMILES notation for 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline?
The canonical SMILES for 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline is Cc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccc2c(c1)C1(C)CCC2(C)CC1.
What is the InChIKey of 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline?
The InChIKey is NEQZSDILXVYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N/c1-24-22-28(34(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-16-29(24)25-14-17-30-31(23-25)33(3)20-18-32(30,2)19-21-33/h4-17,22-23H,18-21H2,1-3H3.
What are the key properties of 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline?
4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline has a molecular weight of 443.63 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline is sourced from PubChem (CID 154592716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).