4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine

C53H56N2 — CID 138690422

IUPAC4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cc2)cc1
InChIInChI=1S/C53H56N2/c1-5-6-7-41-14-24-48(25-15-41)55(51-30-28-50(29-31-51)54(46-20-10-39(3)11-21-46)47-22-12-40(4)13-23-47)49-26-18-45(19-27-49)53-35-42-32-43(36-53)34-52(33-42,37-53)44-16-8-38(2)9-17-44/h8-31,42-43H,5-7,32-37H2,1-4H3
InChIKeyHRQMKTXOIYGQOR-UHFFFAOYSA-N
MW721.05 g/mol
LogP14.68
Rot. Bonds11

About 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine

4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine (PubChem CID 138690422) has the molecular formula C53H56N2 and a molecular weight of 721.05 g/mol. Its IUPAC name is 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
PubChem CID138690422
Molecular FormulaC53H56N2
Molecular Weight721.05 g/mol
Exact Mass720.44
IUPAC Name4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cc2)cc1
InChIInChI=1S/C53H56N2/c1-5-6-7-41-14-24-48(25-15-41)55(51-30-28-50(29-31-51)54(46-20-10-39(3)11-21-46)47-22-12-40(4)13-23-47)49-26-18-45(19-27-49)53-35-42-32-43(36-53)34-52(33-42,37-53)44-16-8-38(2)9-17-44/h8-31,42-43H,5-7,32-37H2,1-4H3
InChIKeyHRQMKTXOIYGQOR-UHFFFAOYSA-N
XLogP14.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-4-N-(4-methylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine;4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 160704392
4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 121422256
8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422301
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-3,5-dimethyl-N-(4-methylphenyl)aniline;N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 158076196
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422308
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121422366
8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422303
2-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-N-(4-butylphenyl)-7-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-2-N-(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 159329228
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine (CID 138690422) is 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine is CCCCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(C34CC5CC(CC(c6ccc(C)cc6)(C5)C3)C4)cc2)cc1.
What is the InChIKey of 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine?
The InChIKey is HRQMKTXOIYGQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N2/c1-5-6-7-41-14-24-48(25-15-41)55(51-30-28-50(29-31-51)54(46-20-10-39(3)11-21-46)47-22-12-40(4)13-23-47)49-26-18-45(19-27-49)53-35-42-32-43(36-53)34-52(33-42,37-53)44-16-8-38(2)9-17-44/h8-31,42-43H,5-7,32-37H2,1-4H3.
What are the key properties of 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine?
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine has a molecular weight of 721.05 g/mol, XLogP of 14.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 138690422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).