1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine

C38H54N2 — CID 20762111

IUPAC1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCc1cc(C)ccc1-c1ccc(C2=CC=C(C)C(=N\C)/C2=N\C)cc1CCCCCCCC
InChIInChI=1S/C38H54N2/c1-7-9-11-13-15-17-19-31-27-29(3)21-24-34(31)35-26-23-33(28-32(35)20-18-16-14-12-10-8-2)36-25-22-30(4)37(39-5)38(36)40-6/h21-28H,7-20H2,1-6H3/b39-37+,40-38-
InChIKeyVXFXJYUGIAKNPS-NVXIXPEWSA-N
MW538.86 g/mol
LogP10.95
Rot. Bonds16

About 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine

1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 20762111) has the molecular formula C38H54N2 and a molecular weight of 538.86 g/mol. Its IUPAC name is 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID20762111
Molecular FormulaC38H54N2
Molecular Weight538.86 g/mol
Exact Mass538.43
IUPAC Name1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCCCc1cc(C)ccc1-c1ccc(C2=CC=C(C)C(=N\C)/C2=N\C)cc1CCCCCCCC
InChIInChI=1S/C38H54N2/c1-7-9-11-13-15-17-19-31-27-29(3)21-24-34(31)35-26-23-33(28-32(35)20-18-16-14-12-10-8-2)36-25-22-30(4)37(39-5)38(36)40-6/h21-28H,7-20H2,1-6H3/b39-37+,40-38-
InChIKeyVXFXJYUGIAKNPS-NVXIXPEWSA-N
XLogP10.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine (CID 20762111) is 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine is CCCCCCCCc1cc(C)ccc1-c1ccc(C2=CC=C(C)C(=N\C)/C2=N\C)cc1CCCCCCCC.
What is the InChIKey of 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VXFXJYUGIAKNPS-NVXIXPEWSA-N. The full InChI is InChI=1S/C38H54N2/c1-7-9-11-13-15-17-19-31-27-29(3)21-24-34(31)35-26-23-33(28-32(35)20-18-16-14-12-10-8-2)36-25-22-30(4)37(39-5)38(36)40-6/h21-28H,7-20H2,1-6H3/b39-37+,40-38-.
What are the key properties of 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 538.86 g/mol, XLogP of 10.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-trimethyl-6-[4-(4-methyl-2-octylphenyl)-3-octylphenyl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 20762111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).