1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane

C49H62N2 — CID 143729864

IUPAC1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane
SMILESC=Cc1cccc(N(c2ccc(N(c3ccc(C(C)(C)CC)cc3)c3cccc(C=C)c3)cc2)c2ccc(C(C)(C)CC)cc2)c1.CC.CCC
InChIInChI=1S/C44H48N2.C3H8.C2H6/c1-9-33-15-13-17-41(31-33)45(37-23-19-35(20-24-37)43(5,6)11-3)39-27-29-40(30-28-39)46(42-18-14-16-34(10-2)32-42)38-25-21-36(22-26-38)44(7,8)12-4;1-3-2;1-2/h9-10,13-32H,1-2,11-12H2,3-8H3;3H2,1-2H3;1-2H3
InChIKeyMRHQCDQDLHHOBY-UHFFFAOYSA-N
MW679.05 g/mol
LogP15.73
Rot. Bonds12

About 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane

1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane (PubChem CID 143729864) has the molecular formula C49H62N2 and a molecular weight of 679.05 g/mol. Its IUPAC name is 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane.

Molecular Properties

Compound Name1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane
PubChem CID143729864
Molecular FormulaC49H62N2
Molecular Weight679.05 g/mol
Exact Mass678.49
IUPAC Name1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane
SMILESC=Cc1cccc(N(c2ccc(N(c3ccc(C(C)(C)CC)cc3)c3cccc(C=C)c3)cc2)c2ccc(C(C)(C)CC)cc2)c1.CC.CCC
InChIInChI=1S/C44H48N2.C3H8.C2H6/c1-9-33-15-13-17-41(31-33)45(37-23-19-35(20-24-37)43(5,6)11-3)39-27-29-40(30-28-39)46(42-18-14-16-34(10-2)32-42)38-25-21-36(22-26-38)44(7,8)12-4;1-3-2;1-2/h9-10,13-32H,1-2,11-12H2,3-8H3;3H2,1-2H3;1-2H3
InChIKeyMRHQCDQDLHHOBY-UHFFFAOYSA-N
XLogP15.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.05
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethenyl-N-[4-(2-methylbutan-2-yl)phenyl]-N-(4-propan-2-ylphenyl)aniline
CID 89294487
ethane;3-ethenyl-N,N-diphenylaniline
CID 123345777
3-ethenyl-N-[4-(3-methylheptan-3-yl)phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]aniline
CID 89344348
N-(4-tert-butylphenyl)-3-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline;ethane
CID 142315173
3-ethenyl-N-(3-ethenylphenyl)-N-phenylaniline
CID 58099838
1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
N-(4-butan-2-ylphenyl)-3-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]aniline
CID 89294997
1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine
CID 144692080
4-ethenyl-N-[4-(3-methylhexan-3-yl)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]aniline
CID 143498666
2-N,8-N-bis(3-ethenylphenyl)-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 58113431
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
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

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane?
The IUPAC name of 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane (CID 143729864) is 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane.
What is the SMILES notation for 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane?
The canonical SMILES for 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane is C=Cc1cccc(N(c2ccc(N(c3ccc(C(C)(C)CC)cc3)c3cccc(C=C)c3)cc2)c2ccc(C(C)(C)CC)cc2)c1.CC.CCC.
What is the InChIKey of 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane?
The InChIKey is MRHQCDQDLHHOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2.C3H8.C2H6/c1-9-33-15-13-17-41(31-33)45(37-23-19-35(20-24-37)43(5,6)11-3)39-27-29-40(30-28-39)46(42-18-14-16-34(10-2)32-42)38-25-21-36(22-26-38)44(7,8)12-4;1-3-2;1-2/h9-10,13-32H,1-2,11-12H2,3-8H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane?
1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane has a molecular weight of 679.05 g/mol, XLogP of 15.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane is sourced from PubChem (CID 143729864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).