N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline

C58H54N2O2 — CID 144607643

IUPACN-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline
SMILESCOc1cc(-c2cc(OC)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc(N(c2ccc(-c3cc#ccc3)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C58H54N2O2/c1-57(2,3)47-23-31-51(32-24-47)59(49-27-19-43(20-28-49)41-15-11-9-12-16-41)53-35-45(37-55(39-53)61-7)46-36-54(40-56(38-46)62-8)60(52-33-25-48(26-34-52)58(4,5)6)50-29-21-44(22-30-50)42-17-13-10-14-18-42/h9,11-13,15-40H,1-8H3
InChIKeyDGMOYHCXOYXGQZ-UHFFFAOYSA-N
MW811.08 g/mol
LogP15.84
Rot. Bonds11

About N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline

N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline (PubChem CID 144607643) has the molecular formula C58H54N2O2 and a molecular weight of 811.08 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline
PubChem CID144607643
Molecular FormulaC58H54N2O2
Molecular Weight811.08 g/mol
Exact Mass810.42
IUPAC NameN-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline
SMILESCOc1cc(-c2cc(OC)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc(N(c2ccc(-c3cc#ccc3)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C58H54N2O2/c1-57(2,3)47-23-31-51(32-24-47)59(49-27-19-43(20-28-49)41-15-11-9-12-16-41)53-35-45(37-55(39-53)61-7)46-36-54(40-56(38-46)62-8)60(52-33-25-48(26-34-52)58(4,5)6)50-29-21-44(22-30-50)42-17-13-10-14-18-42/h9,11-13,15-40H,1-8H3
InChIKeyDGMOYHCXOYXGQZ-UHFFFAOYSA-N
XLogP15.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.08
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline (CID 144607643) is N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline is COc1cc(-c2cc(OC)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc(N(c2ccc(-c3cc#ccc3)cc2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline?
The InChIKey is DGMOYHCXOYXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N2O2/c1-57(2,3)47-23-31-51(32-24-47)59(49-27-19-43(20-28-49)41-15-11-9-12-16-41)53-35-45(37-55(39-53)61-7)46-36-54(40-56(38-46)62-8)60(52-33-25-48(26-34-52)58(4,5)6)50-29-21-44(22-30-50)42-17-13-10-14-18-42/h9,11-13,15-40H,1-8H3.
What are the key properties of N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline?
N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline has a molecular weight of 811.08 g/mol, XLogP of 15.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-cyclohexa-1,5-dien-3-yn-1-ylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 144607643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).