2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole

C44H40N2O — CID 176865665

IUPAC2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole
SMILESCC(C)c1ccc2c(c1-n1c(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)nc3ccccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C44H40N2O/c1-26(2)29-20-21-35-39(44(5,6)23-22-43(35,3)4)40(29)46-37-17-10-9-16-36(37)45-42(46)32-15-11-14-31-34-24-28-19-18-27-12-7-8-13-30(27)33(28)25-38(34)47-41(31)32/h7-21,24-26H,22-23H2,1-6H3
InChIKeySGBPQOGJAGCMIQ-UHFFFAOYSA-N
MW612.82 g/mol
LogP12.37
Rot. Bonds3

About 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole

2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole (PubChem CID 176865665) has the molecular formula C44H40N2O and a molecular weight of 612.82 g/mol. Its IUPAC name is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole.

Molecular Properties

Compound Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole
PubChem CID176865665
Molecular FormulaC44H40N2O
Molecular Weight612.82 g/mol
Exact Mass612.31
IUPAC Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole
SMILESCC(C)c1ccc2c(c1-n1c(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)nc3ccccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C44H40N2O/c1-26(2)29-20-21-35-39(44(5,6)23-22-43(35,3)4)40(29)46-37-17-10-9-16-36(37)45-42(46)32-15-11-14-31-34-24-28-19-18-27-12-7-8-13-30(27)33(28)25-38(34)47-41(31)32/h7-21,24-26H,22-23H2,1-6H3
InChIKeySGBPQOGJAGCMIQ-UHFFFAOYSA-N
XLogP12.37
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole?
The IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole (CID 176865665) is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole.
What is the SMILES notation for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole?
The canonical SMILES for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole is CC(C)c1ccc2c(c1-n1c(-c3cccc4c3oc3cc5c(ccc6ccccc65)cc34)nc3ccccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole?
The InChIKey is SGBPQOGJAGCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2O/c1-26(2)29-20-21-35-39(44(5,6)23-22-43(35,3)4)40(29)46-37-17-10-9-16-36(37)45-42(46)32-15-11-14-31-34-24-28-19-18-27-12-7-8-13-30(27)33(28)25-38(34)47-41(31)32/h7-21,24-26H,22-23H2,1-6H3.
What are the key properties of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole?
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole has a molecular weight of 612.82 g/mol, XLogP of 12.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole is sourced from PubChem (CID 176865665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).