7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole

C62H54N2O2 — CID 166908504

IUPAC7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole
SMILESCCCc1ccc(N2c3cccc(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6ccccc6O7)cccc45)c3NC2CC)cc1
InChIInChI=1S/C62H54N2O2/c1-7-18-38-33-35-39(36-34-38)64-51-28-15-25-46(60(51)63-56(64)8-2)57-42-21-13-19-40(44-23-16-31-54-58(44)61(3,4)49-26-9-11-29-52(49)65-54)47(42)37-48-41(20-14-22-43(48)57)45-24-17-32-55-59(45)62(5,6)50-27-10-12-30-53(50)66-55/h9-17,19-37,56,63H,7-8,18H2,1-6H3
InChIKeyYNPRYPJNXITWBJ-UHFFFAOYSA-N
MW859.13 g/mol
LogP17.11
Rot. Bonds7

About 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole

7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole (PubChem CID 166908504) has the molecular formula C62H54N2O2 and a molecular weight of 859.13 g/mol. Its IUPAC name is 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole
PubChem CID166908504
Molecular FormulaC62H54N2O2
Molecular Weight859.13 g/mol
Exact Mass858.42
IUPAC Name7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole
SMILESCCCc1ccc(N2c3cccc(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6ccccc6O7)cccc45)c3NC2CC)cc1
InChIInChI=1S/C62H54N2O2/c1-7-18-38-33-35-39(36-34-38)64-51-28-15-25-46(60(51)63-56(64)8-2)57-42-21-13-19-40(44-23-16-31-54-58(44)61(3,4)49-26-9-11-29-52(49)65-54)47(42)37-48-41(20-14-22-43(48)57)45-24-17-32-55-59(45)62(5,6)50-27-10-12-30-53(50)66-55/h9-17,19-37,56,63H,7-8,18H2,1-6H3
InChIKeyYNPRYPJNXITWBJ-UHFFFAOYSA-N
XLogP17.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.13
LogP ≤ 517.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole?
The IUPAC name of 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole (CID 166908504) is 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole.
What is the SMILES notation for 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole?
The canonical SMILES for 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole is CCCc1ccc(N2c3cccc(-c4c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc5c(-c6cccc7c6C(C)(C)c6ccccc6O7)cccc45)c3NC2CC)cc1.
What is the InChIKey of 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole?
The InChIKey is YNPRYPJNXITWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N2O2/c1-7-18-38-33-35-39(36-34-38)64-51-28-15-25-46(60(51)63-56(64)8-2)57-42-21-13-19-40(44-23-16-31-54-58(44)61(3,4)49-26-9-11-29-52(49)65-54)47(42)37-48-41(20-14-22-43(48)57)45-24-17-32-55-59(45)62(5,6)50-27-10-12-30-53(50)66-55/h9-17,19-37,56,63H,7-8,18H2,1-6H3.
What are the key properties of 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole?
7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole has a molecular weight of 859.13 g/mol, XLogP of 17.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,5-bis(9,9-dimethylxanthen-1-yl)anthracen-9-yl]-2-ethyl-3-(4-propylphenyl)-1,2-dihydrobenzimidazole is sourced from PubChem (CID 166908504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).