3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

C42H36F3N3O2 — CID 58927020

IUPAC3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESCn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21
InChIInChI=1S/C42H36F3N3O2/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3
InChIKeyJMQLOMOBVKBTCE-UHFFFAOYSA-N
MW671.76 g/mol
LogP10.77
Rot. Bonds7

About 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 58927020) has the molecular formula C42H36F3N3O2 and a molecular weight of 671.76 g/mol. Its IUPAC name is 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
PubChem CID58927020
Molecular FormulaC42H36F3N3O2
Molecular Weight671.76 g/mol
Exact Mass671.28
IUPAC Name3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESCn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21
InChIInChI=1S/C42H36F3N3O2/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3
InChIKeyJMQLOMOBVKBTCE-UHFFFAOYSA-N
XLogP10.77
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (CID 58927020) is 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is Cn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21.
What is the InChIKey of 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is JMQLOMOBVKBTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N3O2/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3.
What are the key properties of 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 671.76 g/mol, XLogP of 10.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 58927020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).