N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C33H33N — CID 122451349

IUPACN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1
InChIInChI=1S/C33H33N/c1-4-33(2,3)29-15-9-23(10-16-29)24-11-17-30(18-12-24)34(31-19-13-25-5-7-27(25)21-31)32-20-14-26-6-8-28(26)22-32/h9-22H,4-8H2,1-3H3
InChIKeyGPUTZHNYMBRFMZ-UHFFFAOYSA-N
MW443.63 g/mol
LogP8.71
Rot. Bonds6

About N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 122451349) has the molecular formula C33H33N and a molecular weight of 443.63 g/mol. Its IUPAC name is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID122451349
Molecular FormulaC33H33N
Molecular Weight443.63 g/mol
Exact Mass443.26
IUPAC NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1
InChIInChI=1S/C33H33N/c1-4-33(2,3)29-15-9-23(10-16-29)24-11-17-30(18-12-24)34(31-19-13-25-5-7-27(25)21-31)32-20-14-26-6-8-28(26)22-32/h9-22H,4-8H2,1-3H3
InChIKeyGPUTZHNYMBRFMZ-UHFFFAOYSA-N
XLogP8.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine with MolForge

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Related Compounds

4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
N-[4-[4-[4-[N-(2,3-dihydro-1H-inden-5-yl)-4-ethylanilino]phenyl]phenyl]phenyl]-N-(4-ethylphenyl)-2,3-dihydro-1H-inden-5-amine
CID 59383746
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121412737
4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
CID 71095331
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N-(4-butan-2-ylphenyl)-1-N-(4-tert-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 170087377
14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile
CID 126538222
N-(4-tert-butylphenyl)-3-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline;ethane
CID 142315173
N-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2,3-dimethylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 138705955

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 122451349) is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is CCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.
What is the InChIKey of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is GPUTZHNYMBRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N/c1-4-33(2,3)29-15-9-23(10-16-29)24-11-17-30(18-12-24)34(31-19-13-25-5-7-27(25)21-31)32-20-14-26-6-8-28(26)22-32/h9-22H,4-8H2,1-3H3.
What are the key properties of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 443.63 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 122451349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).