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

C59H58N2 — CID 121422256

IUPAC4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc2)(C4)C3)cc1
InChIInChI=1S/C59H58N2/c1-4-6-10-45-17-27-53(28-18-45)61(55-31-23-51(24-32-55)59-40-46-37-47(41-59)39-58(38-46,42-59)50-21-15-44(5-2)16-22-50)57-35-33-56(34-36-57)60(52-25-13-43(3)14-26-52)54-29-19-49(20-30-54)48-11-8-7-9-12-48/h5,7-9,11-36,46-47H,2,4,6,10,37-42H2,1,3H3
InChIKeyOKKVISWKLMEVTO-UHFFFAOYSA-N
MW795.13 g/mol
LogP16.38
Rot. Bonds13

About 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

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 (PubChem CID 121422256) has the molecular formula C59H58N2 and a molecular weight of 795.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID121422256
Molecular FormulaC59H58N2
Molecular Weight795.13 g/mol
Exact Mass794.46
IUPAC Name4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc2)(C4)C3)cc1
InChIInChI=1S/C59H58N2/c1-4-6-10-45-17-27-53(28-18-45)61(55-31-23-51(24-32-55)59-40-46-37-47(41-59)39-58(38-46,42-59)50-21-15-44(5-2)16-22-50)57-35-33-56(34-36-57)60(52-25-13-43(3)14-26-52)54-29-19-49(20-30-54)48-11-8-7-9-12-48/h5,7-9,11-36,46-47H,2,4,6,10,37-42H2,1,3H3
InChIKeyOKKVISWKLMEVTO-UHFFFAOYSA-N
XLogP16.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.13
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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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
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
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
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
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
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-(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
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;N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-6,9,9-trimethylfluoren-3-amine;N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dihexyl-N-(4-hexylphenyl)-7-methylfluoren-2-amine
CID 158645814
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine
CID 121422237

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc2)(C4)C3)cc1.
What is the InChIKey of 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?
The InChIKey is OKKVISWKLMEVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N2/c1-4-6-10-45-17-27-53(28-18-45)61(55-31-23-51(24-32-55)59-40-46-37-47(41-59)39-58(38-46,42-59)50-21-15-44(5-2)16-22-50)57-35-33-56(34-36-57)60(52-25-13-43(3)14-26-52)54-29-19-49(20-30-54)48-11-8-7-9-12-48/h5,7-9,11-36,46-47H,2,4,6,10,37-42H2,1,3H3.
What are the key properties of 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?
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 has a molecular weight of 795.13 g/mol, XLogP of 16.38, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121422256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).