3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine

C32H40N2 — CID 70396740

IUPAC3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine
SMILESCCC(=C(N)C(C(N)=C(CC)c1ccc(CC)cc1)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C32H40N2/c1-6-23-12-18-25(19-13-23)28(8-3)31(33)30(27-16-10-22(5)11-17-27)32(34)29(9-4)26-20-14-24(7-2)15-21-26/h10-21,30H,6-9,33-34H2,1-5H3
InChIKeyWCKRTRUNZBGQKL-UHFFFAOYSA-N
MW452.69 g/mol
LogP7.76
Rot. Bonds9

About 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine

3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine (PubChem CID 70396740) has the molecular formula C32H40N2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine.

Molecular Properties

Compound Name3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine
PubChem CID70396740
Molecular FormulaC32H40N2
Molecular Weight452.69 g/mol
Exact Mass452.32
IUPAC Name3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine
SMILESCCC(=C(N)C(C(N)=C(CC)c1ccc(CC)cc1)c1ccc(C)cc1)c1ccc(CC)cc1
InChIInChI=1S/C32H40N2/c1-6-23-12-18-25(19-13-23)28(8-3)31(33)30(27-16-10-22(5)11-17-27)32(34)29(9-4)26-20-14-24(7-2)15-21-26/h10-21,30H,6-9,33-34H2,1-5H3
InChIKeyWCKRTRUNZBGQKL-UHFFFAOYSA-N
XLogP7.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine?
The IUPAC name of 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine (CID 70396740) is 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine.
What is the SMILES notation for 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine?
The canonical SMILES for 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine is CCC(=C(N)C(C(N)=C(CC)c1ccc(CC)cc1)c1ccc(C)cc1)c1ccc(CC)cc1.
What is the InChIKey of 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine?
The InChIKey is WCKRTRUNZBGQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2/c1-6-23-12-18-25(19-13-23)28(8-3)31(33)30(27-16-10-22(5)11-17-27)32(34)29(9-4)26-20-14-24(7-2)15-21-26/h10-21,30H,6-9,33-34H2,1-5H3.
What are the key properties of 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine?
3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine has a molecular weight of 452.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-ethylphenyl)-5-(4-methylphenyl)nona-3,6-diene-4,6-diamine is sourced from PubChem (CID 70396740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).