3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one

C25H18N2O — CID 70067129

IUPAC3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one
SMILESCn1c(-c2ccc3c4c(cccc24)C(=O)C2C=CC=CC32)nc2ccccc21
InChIInChI=1S/C25H18N2O/c1-27-22-12-5-4-11-21(22)26-25(27)19-14-13-17-15-7-2-3-8-18(15)24(28)20-10-6-9-16(19)23(17)20/h2-15,18H,1H3
InChIKeyHLHBGBDDWHFXKZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.42
Rot. Bonds1

About 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one

3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one (PubChem CID 70067129) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one.

Molecular Properties

Compound Name3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one
PubChem CID70067129
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one
SMILESCn1c(-c2ccc3c4c(cccc24)C(=O)C2C=CC=CC32)nc2ccccc21
InChIInChI=1S/C25H18N2O/c1-27-22-12-5-4-11-21(22)26-25(27)19-14-13-17-15-7-2-3-8-18(15)24(28)20-10-6-9-16(19)23(17)20/h2-15,18H,1H3
InChIKeyHLHBGBDDWHFXKZ-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one?
The IUPAC name of 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one (CID 70067129) is 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one.
What is the SMILES notation for 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one?
The canonical SMILES for 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one is Cn1c(-c2ccc3c4c(cccc24)C(=O)C2C=CC=CC32)nc2ccccc21.
What is the InChIKey of 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one?
The InChIKey is HLHBGBDDWHFXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O/c1-27-22-12-5-4-11-21(22)26-25(27)19-14-13-17-15-7-2-3-8-18(15)24(28)20-10-6-9-16(19)23(17)20/h2-15,18H,1H3.
What are the key properties of 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one?
3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one has a molecular weight of 362.43 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzimidazol-2-yl)-7a,11a-dihydrobenzo[a]phenalen-7-one is sourced from PubChem (CID 70067129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).