4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline

C32H33N3 — CID 90084884

IUPAC4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(N(C)C)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C32H33N3/c1-20(2)25-12-9-13-26(21(3)4)30(25)34-32-28-15-8-11-22-10-7-14-27(29(22)28)31(32)33-23-16-18-24(19-17-23)35(5)6/h7-21H,1-6H3/b33-31+,34-32+
InChIKeyKQONEFCAIHNIHO-FMWAKIAMSA-N
MW459.64 g/mol
LogP8.41
Rot. Bonds5

About 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline

4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline (PubChem CID 90084884) has the molecular formula C32H33N3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
PubChem CID90084884
Molecular FormulaC32H33N3
Molecular Weight459.64 g/mol
Exact Mass459.27
IUPAC Name4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(N(C)C)cc2)/c2cccc3cccc/1c23
InChIInChI=1S/C32H33N3/c1-20(2)25-12-9-13-26(21(3)4)30(25)34-32-28-15-8-11-22-10-7-14-27(29(22)28)31(32)33-23-16-18-24(19-17-23)35(5)6/h7-21H,1-6H3/b33-31+,34-32+
InChIKeyKQONEFCAIHNIHO-FMWAKIAMSA-N
XLogP8.41
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline (CID 90084884) is 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(N(C)C)cc2)/c2cccc3cccc/1c23.
What is the InChIKey of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?
The InChIKey is KQONEFCAIHNIHO-FMWAKIAMSA-N. The full InChI is InChI=1S/C32H33N3/c1-20(2)25-12-9-13-26(21(3)4)30(25)34-32-28-15-8-11-22-10-7-14-27(29(22)28)31(32)33-23-16-18-24(19-17-23)35(5)6/h7-21H,1-6H3/b33-31+,34-32+.
What are the key properties of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?
4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline has a molecular weight of 459.64 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline is sourced from PubChem (CID 90084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).