4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium

C30H38NO2Y- — CID 140583361

IUPAC4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
SMILESCCCCCCOc1ccc(N(c2cc[c-]cc2)c2ccc(OCCCCCC)cc2)cc1.[Y]
InChIInChI=1S/C30H38NO2.Y/c1-3-5-7-12-24-32-29-20-16-27(17-21-29)31(26-14-10-9-11-15-26)28-18-22-30(23-19-28)33-25-13-8-6-4-2;/h10-11,14-23H,3-8,12-13,24-25H2,1-2H3;/q-1;
InChIKeyKBBPGNLMMMZPES-UHFFFAOYSA-N
MW533.55 g/mol
LogP8.87
Rot. Bonds15

About 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium

4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium (PubChem CID 140583361) has the molecular formula C30H38NO2Y- and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium.

Molecular Properties

Compound Name4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
PubChem CID140583361
Molecular FormulaC30H38NO2Y-
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
SMILESCCCCCCOc1ccc(N(c2cc[c-]cc2)c2ccc(OCCCCCC)cc2)cc1.[Y]
InChIInChI=1S/C30H38NO2.Y/c1-3-5-7-12-24-32-29-20-16-27(17-21-29)31(26-14-10-9-11-15-26)28-18-22-30(23-19-28)33-25-13-8-6-4-2;/h10-11,14-23H,3-8,12-13,24-25H2,1-2H3;/q-1;
InChIKeyKBBPGNLMMMZPES-UHFFFAOYSA-N
XLogP8.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-N,N-dimethylaniline
CID 19782341
bromozinc(1+);butoxybenzene
CID 133144520
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
1,4-dipentoxybenzene
CID 18314717
N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
CID 118283118
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 102225702

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium?
The IUPAC name of 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium (CID 140583361) is 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium.
What is the SMILES notation for 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium?
The canonical SMILES for 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium is CCCCCCOc1ccc(N(c2cc[c-]cc2)c2ccc(OCCCCCC)cc2)cc1.[Y].
What is the InChIKey of 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium?
The InChIKey is KBBPGNLMMMZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38NO2.Y/c1-3-5-7-12-24-32-29-20-16-27(17-21-29)31(26-14-10-9-11-15-26)28-18-22-30(23-19-28)33-25-13-8-6-4-2;/h10-11,14-23H,3-8,12-13,24-25H2,1-2H3;/q-1;.
What are the key properties of 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium?
4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium has a molecular weight of 533.55 g/mol, XLogP of 8.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium is sourced from PubChem (CID 140583361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).