2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione

C34H29N5O3 — CID 18537956

IUPAC2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2nc(Cc3nc4ccc(OCCCCc5ccccc5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C34H29N5O3/c40-33-25-11-4-5-12-26(25)34(41)39(33)21-23-13-15-27-29(18-23)37-31(35-27)20-32-36-28-16-14-24(19-30(28)38-32)42-17-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-16,18-19H,6-7,10,17,20-21H2,(H,35,37)(H,36,38)
InChIKeySVOZLYHIRVFACF-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.23
Rot. Bonds10

About 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione

2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 18537956) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID18537956
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Name2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2nc(Cc3nc4ccc(OCCCCc5ccccc5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C34H29N5O3/c40-33-25-11-4-5-12-26(25)34(41)39(33)21-23-13-15-27-29(18-23)37-31(35-27)20-32-36-28-16-14-24(19-30(28)38-32)42-17-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-16,18-19H,6-7,10,17,20-21H2,(H,35,37)(H,36,38)
InChIKeySVOZLYHIRVFACF-UHFFFAOYSA-N
XLogP6.23
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione (CID 18537956) is 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc2nc(Cc3nc4ccc(OCCCCc5ccccc5)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is SVOZLYHIRVFACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c40-33-25-11-4-5-12-26(25)34(41)39(33)21-23-13-15-27-29(18-23)37-31(35-27)20-32-36-28-16-14-24(19-30(28)38-32)42-17-7-6-10-22-8-2-1-3-9-22/h1-5,8-9,11-16,18-19H,6-7,10,17,20-21H2,(H,35,37)(H,36,38).
What are the key properties of 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione?
2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 555.64 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-(4-phenylbutoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 18537956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).