3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline

C38H36N2O2 — CID 175647494

IUPAC3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline
SMILESNc1cccc(-c2ccc3cc(OCCCCCCOc4ccc5cc(-c6cccc(N)c6)ccc5c4)ccc3c2)c1
InChIInChI=1S/C38H36N2O2/c39-35-9-5-7-27(23-35)29-11-13-33-25-37(17-15-31(33)21-29)41-19-3-1-2-4-20-42-38-18-16-32-22-30(12-14-34(32)26-38)28-8-6-10-36(40)24-28/h5-18,21-26H,1-4,19-20,39-40H2
InChIKeyAXVOMZIYCRFUDJ-UHFFFAOYSA-N
MW552.72 g/mol
LogP9.51
Rot. Bonds11

About 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline

3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline (PubChem CID 175647494) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline.

Molecular Properties

Compound Name3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline
PubChem CID175647494
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline
SMILESNc1cccc(-c2ccc3cc(OCCCCCCOc4ccc5cc(-c6cccc(N)c6)ccc5c4)ccc3c2)c1
InChIInChI=1S/C38H36N2O2/c39-35-9-5-7-27(23-35)29-11-13-33-25-37(17-15-31(33)21-29)41-19-3-1-2-4-20-42-38-18-16-32-22-30(12-14-34(32)26-38)28-8-6-10-36(40)24-28/h5-18,21-26H,1-4,19-20,39-40H2
InChIKeyAXVOMZIYCRFUDJ-UHFFFAOYSA-N
XLogP9.51
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
3-(5-fluoropentoxy)aniline
CID 66646082
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
8-[6-(4-methylphenyl)naphthalen-2-yl]oxyoctan-1-ol
CID 142809566
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
2-(2-methoxyethoxy)-6-phenylnaphthalene
CID 139902348
4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
CID 87769794
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(4-prop-2-ynoxyphenyl)aniline
CID 135353875
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline?
The IUPAC name of 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline (CID 175647494) is 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline.
What is the SMILES notation for 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline?
The canonical SMILES for 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline is Nc1cccc(-c2ccc3cc(OCCCCCCOc4ccc5cc(-c6cccc(N)c6)ccc5c4)ccc3c2)c1.
What is the InChIKey of 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline?
The InChIKey is AXVOMZIYCRFUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2/c39-35-9-5-7-27(23-35)29-11-13-33-25-37(17-15-31(33)21-29)41-19-3-1-2-4-20-42-38-18-16-32-22-30(12-14-34(32)26-38)28-8-6-10-36(40)24-28/h5-18,21-26H,1-4,19-20,39-40H2.
What are the key properties of 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline?
3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline has a molecular weight of 552.72 g/mol, XLogP of 9.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-[6-(3-aminophenyl)naphthalen-2-yl]oxyhexoxy]naphthalen-2-yl]aniline is sourced from PubChem (CID 175647494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).