1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine

C42H48N2 — CID 21083110

IUPAC1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine
SMILESC=CCc1cc(C(C)C)c(/N=C2C(=N/c3c(C(C)C)cc(CC=C)cc3C(C)C)/c3cccc4cccc/2c34)c(C(C)C)c1
InChIInChI=1S/C42H48N2/c1-11-15-29-21-34(25(3)4)39(35(22-29)26(5)6)43-41-32-19-13-17-31-18-14-20-33(38(31)32)42(41)44-40-36(27(7)8)23-30(16-12-2)24-37(40)28(9)10/h11-14,17-28H,1-2,15-16H2,3-10H3/b43-41+,44-42+
InChIKeyRQQLRDSMXAGQLE-CHQNLTHESA-N
MW580.86 g/mol
LogP12.05
Rot. Bonds10

About 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine

1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine (PubChem CID 21083110) has the molecular formula C42H48N2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine
PubChem CID21083110
Molecular FormulaC42H48N2
Molecular Weight580.86 g/mol
Exact Mass580.38
IUPAC Name1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine
SMILESC=CCc1cc(C(C)C)c(/N=C2C(=N/c3c(C(C)C)cc(CC=C)cc3C(C)C)/c3cccc4cccc/2c34)c(C(C)C)c1
InChIInChI=1S/C42H48N2/c1-11-15-29-21-34(25(3)4)39(35(22-29)26(5)6)43-41-32-19-13-17-31-18-14-20-33(38(31)32)42(41)44-40-36(27(7)8)23-30(16-12-2)24-37(40)28(9)10/h11-14,17-28H,1-2,15-16H2,3-10H3/b43-41+,44-42+
InChIKeyRQQLRDSMXAGQLE-CHQNLTHESA-N
XLogP12.05
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine (CID 21083110) is 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine is C=CCc1cc(C(C)C)c(/N=C2C(=N/c3c(C(C)C)cc(CC=C)cc3C(C)C)/c3cccc4cccc/2c34)c(C(C)C)c1.
What is the InChIKey of 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine?
The InChIKey is RQQLRDSMXAGQLE-CHQNLTHESA-N. The full InChI is InChI=1S/C42H48N2/c1-11-15-29-21-34(25(3)4)39(35(22-29)26(5)6)43-41-32-19-13-17-31-18-14-20-33(38(31)32)42(41)44-40-36(27(7)8)23-30(16-12-2)24-37(40)28(9)10/h11-14,17-28H,1-2,15-16H2,3-10H3/b43-41+,44-42+.
What are the key properties of 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine?
1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine has a molecular weight of 580.86 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2,6-di(propan-2-yl)-4-prop-2-enylphenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 21083110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).