1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

C26H23N5 — CID 11795582

IUPAC1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESc1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIInChI=1S/C26H23N5/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31/h5-18,29H,1-4H2
InChIKeySCHHOPOWJPNXIN-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.60
Rot. Bonds4

About 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 11795582) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID11795582
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESc1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIInChI=1S/C26H23N5/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31/h5-18,29H,1-4H2
InChIKeySCHHOPOWJPNXIN-UHFFFAOYSA-N
XLogP5.60
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (CID 11795582) is 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1.
What is the InChIKey of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is SCHHOPOWJPNXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31/h5-18,29H,1-4H2.
What are the key properties of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 405.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 11795582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).