4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine

C66H56N4O2 — CID 91389615

IUPAC4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine
SMILESCC#CC(C)(Oc1ccc(Nc2ccc3ccccc3c2)cc1)c1ccc(Nc2ccc3ccccc3c2)cc1.CC#CC(C)(Oc1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C37H30N2O.C29H26N2O/c1-3-24-37(2,31-14-18-32(19-15-31)38-34-16-12-27-8-4-6-10-29(27)25-34)40-36-22-20-33(21-23-36)39-35-17-13-28-9-5-7-11-30(28)26-35;1-3-22-29(2,23-14-16-26(17-15-23)30-24-10-6-4-7-11-24)32-28-20-18-27(19-21-28)31-25-12-8-5-9-13-25/h4-23,25-26,38-39H,1-2H3;4-21,30-31H,1-2H3
InChIKeyJCIYDGKYWWIBOH-UHFFFAOYSA-N
MW937.20 g/mol
LogP17.29
Rot. Bonds14

About 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine

4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine (PubChem CID 91389615) has the molecular formula C66H56N4O2 and a molecular weight of 937.20 g/mol. Its IUPAC name is 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine
PubChem CID91389615
Molecular FormulaC66H56N4O2
Molecular Weight937.20 g/mol
Exact Mass936.44
IUPAC Name4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine
SMILESCC#CC(C)(Oc1ccc(Nc2ccc3ccccc3c2)cc1)c1ccc(Nc2ccc3ccccc3c2)cc1.CC#CC(C)(Oc1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C37H30N2O.C29H26N2O/c1-3-24-37(2,31-14-18-32(19-15-31)38-34-16-12-27-8-4-6-10-29(27)25-34)40-36-22-20-33(21-23-36)39-35-17-13-28-9-5-7-11-30(28)26-35;1-3-22-29(2,23-14-16-26(17-15-23)30-24-10-6-4-7-11-24)32-28-20-18-27(19-21-28)31-25-12-8-5-9-13-25/h4-23,25-26,38-39H,1-2H3;4-21,30-31H,1-2H3
InChIKeyJCIYDGKYWWIBOH-UHFFFAOYSA-N
XLogP17.29
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.20
LogP ≤ 517.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

n-(4-Methoxyphenyl)naphthalen-2-amine
CID 229323
N-(naphthalen-1-ylmethyl)-4-[4-(naphthalen-1-ylmethylamino)phenoxy]aniline
CID 76325339
N-(anthracen-9-ylmethyl)-4-[4-(anthracen-9-ylmethylamino)phenoxy]aniline
CID 76328882
N-(4-Ethoxyphenyl)naphthalen-1-amine
CID 80716
2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 59260442
N,N-bis(4-methoxyphenyl)-9,10-di(naphthalen-2-yl)anthracen-2-amine
CID 162497114
4-[4-(4-methoxyanilino)phenyl]-N-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]aniline
CID 18963520
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-[4-[4-[4-[4-(4-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenoxy]-N-[3-(trifluoromethyl)phenyl]anilino]phenoxy]phenyl]aniline
CID 23594434
N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-butyl-N-naphthalen-2-ylanilino)phenyl]ethenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenyl]ethenyl]phenyl]-N-(4-butylphenyl)naphthalen-2-amine
CID 117892218
N-[4-[2-[4-[4-[2-[4-(4-butyl-N-naphthalen-2-ylanilino)phenyl]ethenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenyl]ethenyl]phenyl]-N-(4-butylphenyl)naphthalen-2-amine
CID 123840543
N-[4-[(E)-2-[4-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 124094204
N-[4-[[2-[2-[4-[1,1-bis[1-[[4-(dinaphthalen-2-ylamino)phenyl]methoxy]cyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroethyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 139983904

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine?
The IUPAC name of 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine (CID 91389615) is 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine.
What is the SMILES notation for 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine?
The canonical SMILES for 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine is CC#CC(C)(Oc1ccc(Nc2ccc3ccccc3c2)cc1)c1ccc(Nc2ccc3ccccc3c2)cc1.CC#CC(C)(Oc1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine?
The InChIKey is JCIYDGKYWWIBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O.C29H26N2O/c1-3-24-37(2,31-14-18-32(19-15-31)38-34-16-12-27-8-4-6-10-29(27)25-34)40-36-22-20-33(21-23-36)39-35-17-13-28-9-5-7-11-30(28)26-35;1-3-22-29(2,23-14-16-26(17-15-23)30-24-10-6-4-7-11-24)32-28-20-18-27(19-21-28)31-25-12-8-5-9-13-25/h4-23,25-26,38-39H,1-2H3;4-21,30-31H,1-2H3.
What are the key properties of 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine?
4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine has a molecular weight of 937.20 g/mol, XLogP of 17.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-anilinophenoxy)pent-3-yn-2-yl]-N-phenylaniline;N-[4-[2-[4-(naphthalen-2-ylamino)phenoxy]pent-3-yn-2-yl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 91389615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).