1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

C40H34N2O — CID 156657597

About 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (PubChem CID 156657597) has the molecular formula C40H34N2O and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• PubChem CID: 156657597
• Molecular Formula: C40H34N2O
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.27
• IUPAC Name: 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• SMILES: Cc1cc(C(C)C)c(-n2c(-c3cccc4c3oc3cc5ccc6ccccc6c5cc34)nc3ccccc32)c(C(C)C)c1
• InChI: InChI=1S/C40H34N2O/c1-23(2)31-19-25(5)20-32(24(3)4)38(31)42-36-16-9-8-15-35(36)41-40(42)30-14-10-13-29-34-22-33-27(21-37(34)43-39(29)30)18-17-26-11-6-7-12-28(26)33/h6-24H,1-5H3
• InChIKey: VTDBEOOJCSUCCG-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The IUPAC name of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (CID 156657597) is 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

What is the SMILES notation for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The canonical SMILES for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is Cc1cc(C(C)C)c(-n2c(-c3cccc4c3oc3cc5ccc6ccccc6c5cc34)nc3ccccc32)c(C(C)C)c1.

What is the InChIKey of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The InChIKey is VTDBEOOJCSUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O/c1-23(2)31-19-25(5)20-32(24(3)4)38(31)42-36-16-9-8-15-35(36)41-40(42)30-14-10-13-29-34-22-33-27(21-37(34)43-39(29)30)18-17-26-11-6-7-12-28(26)33/h6-24H,1-5H3.

What are the key properties of 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole has a molecular weight of 558.73 g/mol, XLogP of 11.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is sourced from PubChem (CID 156657597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).