7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine

C31H29FN2O — CID 162499140

IUPAC7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine
SMILESCc1coc2c1C(=N\c1ccccc1C(C)C)/C(=N/c1ccccc1C(C)C)c1cc(F)ccc1-2
InChIInChI=1S/C31H29FN2O/c1-18(2)22-10-6-8-12-26(22)33-29-25-16-21(32)14-15-24(25)31-28(20(5)17-35-31)30(29)34-27-13-9-7-11-23(27)19(3)4/h6-19H,1-5H3/b33-29+,34-30+
InChIKeyTYGYGGMKBSUNHZ-BNRZXNFUSA-N
MW464.58 g/mol
LogP8.90
Rot. Bonds4

About 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine

7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine (PubChem CID 162499140) has the molecular formula C31H29FN2O and a molecular weight of 464.58 g/mol. Its IUPAC name is 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine.

Molecular Properties

Compound Name7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine
PubChem CID162499140
Molecular FormulaC31H29FN2O
Molecular Weight464.58 g/mol
Exact Mass464.23
IUPAC Name7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine
SMILESCc1coc2c1C(=N\c1ccccc1C(C)C)/C(=N/c1ccccc1C(C)C)c1cc(F)ccc1-2
InChIInChI=1S/C31H29FN2O/c1-18(2)22-10-6-8-12-26(22)33-29-25-16-21(32)14-15-24(25)31-28(20(5)17-35-31)30(29)34-27-13-9-7-11-23(27)19(3)4/h6-19H,1-5H3/b33-29+,34-30+
InChIKeyTYGYGGMKBSUNHZ-BNRZXNFUSA-N
XLogP8.90
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine?
The IUPAC name of 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine (CID 162499140) is 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine.
What is the SMILES notation for 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine?
The canonical SMILES for 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine is Cc1coc2c1C(=N\c1ccccc1C(C)C)/C(=N/c1ccccc1C(C)C)c1cc(F)ccc1-2.
What is the InChIKey of 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine?
The InChIKey is TYGYGGMKBSUNHZ-BNRZXNFUSA-N. The full InChI is InChI=1S/C31H29FN2O/c1-18(2)22-10-6-8-12-26(22)33-29-25-16-21(32)14-15-24(25)31-28(20(5)17-35-31)30(29)34-27-13-9-7-11-23(27)19(3)4/h6-19H,1-5H3/b33-29+,34-30+.
What are the key properties of 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine?
7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine has a molecular weight of 464.58 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-4-N,5-N-bis(2-propan-2-ylphenyl)benzo[g][1]benzofuran-4,5-diimine is sourced from PubChem (CID 162499140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).