(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane

C37H55N — CID 145203858

IUPAC(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
SMILESCC.CC.CC(C)(C)C1=CC=C(c2ccccc2)CC1.CN(C1=CC=CCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N.C16H20.2C2H6/c1-17(2,3)14-10-12-16(13-11-14)18(4)15-8-6-5-7-9-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-2/h5-6,8,10-13H,7,9H2,1-4H3;4-9,11H,10,12H2,1-3H3;2*1-2H3
InChIKeyLQATVFYSOLXNAK-UHFFFAOYSA-N
MW513.85 g/mol
LogP11.54
Rot. Bonds3

About (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane

(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane (PubChem CID 145203858) has the molecular formula C37H55N and a molecular weight of 513.85 g/mol. Its IUPAC name is (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane.

Molecular Properties

Compound Name(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
PubChem CID145203858
Molecular FormulaC37H55N
Molecular Weight513.85 g/mol
Exact Mass513.43
IUPAC Name(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
SMILESCC.CC.CC(C)(C)C1=CC=C(c2ccccc2)CC1.CN(C1=CC=CCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23N.C16H20.2C2H6/c1-17(2,3)14-10-12-16(13-11-14)18(4)15-8-6-5-7-9-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-2/h5-6,8,10-13H,7,9H2,1-4H3;4-9,11H,10,12H2,1-3H3;2*1-2H3
InChIKeyLQATVFYSOLXNAK-UHFFFAOYSA-N
XLogP11.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1'-biphenyl;N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
CID 145203844
N-cyclohexa-1,3-dien-1-yl-N-methylaniline
CID 90128279
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
(4-tert-butylcyclopenta-1,3-dien-1-yl)benzene
CID 59251609
1-tert-butyl-4-(4-tert-butylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 91433632
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89152592
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane?
The IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane (CID 145203858) is (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane.
What is the SMILES notation for (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane?
The canonical SMILES for (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane is CC.CC.CC(C)(C)C1=CC=C(c2ccccc2)CC1.CN(C1=CC=CCC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane?
The InChIKey is LQATVFYSOLXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C16H20.2C2H6/c1-17(2,3)14-10-12-16(13-11-14)18(4)15-8-6-5-7-9-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;2*1-2/h5-6,8,10-13H,7,9H2,1-4H3;4-9,11H,10,12H2,1-3H3;2*1-2H3.
What are the key properties of (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane?
(4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane has a molecular weight of 513.85 g/mol, XLogP of 11.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexa-1,3-dien-1-yl)benzene;4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane is sourced from PubChem (CID 145203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).