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

C40H42N2 — CID 170087377

IUPAC4-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
SMILESCCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)CC4)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H42N2/c1-6-29(2)30-14-19-35(20-15-30)41(36-22-17-33(18-23-36)40(3,4)5)37-24-26-38(27-25-37)42(34-10-8-7-9-11-34)39-21-16-31-12-13-32(31)28-39/h7-11,14-29H,6,12-13H2,1-5H3
InChIKeyUSMDQBVESBZMLI-UHFFFAOYSA-N
MW550.79 g/mol
LogP11.54
Rot. Bonds8

About 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

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 (PubChem CID 170087377) has the molecular formula C40H42N2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170087377
Molecular FormulaC40H42N2
Molecular Weight550.79 g/mol
Exact Mass550.33
IUPAC Name4-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
SMILESCCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)CC4)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H42N2/c1-6-29(2)30-14-19-35(20-15-30)41(36-22-17-33(18-23-36)40(3,4)5)37-24-26-38(27-25-37)42(34-10-8-7-9-11-34)39-21-16-31-12-13-32(31)28-39/h7-11,14-29H,6,12-13H2,1-5H3
InChIKeyUSMDQBVESBZMLI-UHFFFAOYSA-N
XLogP11.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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-[6-[4-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]hexan-2-yl]phenyl]-9-(4-tert-butylphenyl)carbazol-3-yl]-N,N-diphenylaniline
CID 155621917
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
N-(4-butan-2-ylphenyl)-3-methyl-N-phenylaniline;methane
CID 159095466
N-[9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-tert-butylphenyl)fluoren-2-yl]-N,9,9-triphenylfluoren-2-amine
CID 155606293
3-N-(6-butan-2-yl-9-phenylcarbazol-3-yl)-6-N-(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N,9-triphenylcarbazole-3,6-diamine
CID 89336918
4-tert-butyl-N,N-diphenylaniline
CID 11312667
9-N-(4-butan-2-ylphenyl)-9-N,10-N,10-N-tris[4-(2-phenylpropan-2-yl)phenyl]anthracene-9,10-diamine
CID 88885785
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 89058649
N-phenyl-N-[4-[5-[4-[6-[4-(N-phenylanilino)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]phenyl]hexan-3-yl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 155621916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)CC4)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is USMDQBVESBZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2/c1-6-29(2)30-14-19-35(20-15-30)41(36-22-17-33(18-23-36)40(3,4)5)37-24-26-38(27-25-37)42(34-10-8-7-9-11-34)39-21-16-31-12-13-32(31)28-39/h7-11,14-29H,6,12-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 550.79 g/mol, XLogP of 11.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170087377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).