2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole

C52H34N2 — CID 145353229

IUPAC2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C42c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C52H34N2/c1-2-48-53-46-24-11-12-25-47(46)54(48)35-15-13-14-32(31-35)33-26-28-36-34(30-33)27-29-43-49-41-20-5-3-16-37(41)38-17-4-6-21-42(38)51(49)52(50(36)43)44-22-9-7-18-39(44)40-19-8-10-23-45(40)52/h3-31H,2H2,1H3
InChIKeyPPYFPJYCPQNORV-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.06
Rot. Bonds3

About 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole

2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole (PubChem CID 145353229) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
PubChem CID145353229
Molecular FormulaC52H34N2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC Name2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C42c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C52H34N2/c1-2-48-53-46-24-11-12-25-47(46)54(48)35-15-13-14-32(31-35)33-26-28-36-34(30-33)27-29-43-49-41-20-5-3-16-37(41)38-17-4-6-21-42(38)51(49)52(50(36)43)44-22-9-7-18-39(44)40-19-8-10-23-45(40)52/h3-31H,2H2,1H3
InChIKeyPPYFPJYCPQNORV-UHFFFAOYSA-N
XLogP13.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole with MolForge

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Related Compounds

2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole
CID 137492995
1-phenyl-2-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
CID 140962713
2-propyl-1-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylphenyl)benzimidazole
CID 137493062
2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-propylbenzimidazole
CID 121431106
1-methyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylphenyl)benzimidazole
CID 137492695
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169072065
1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070693

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole?
The IUPAC name of 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole (CID 145353229) is 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole.
What is the SMILES notation for 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole?
The canonical SMILES for 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole is CCc1nc2ccccc2n1-c1cccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C42c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole?
The InChIKey is PPYFPJYCPQNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-2-48-53-46-24-11-12-25-47(46)54(48)35-15-13-14-32(31-35)33-26-28-36-34(30-33)27-29-43-49-41-20-5-3-16-37(41)38-17-4-6-21-42(38)51(49)52(50(36)43)44-22-9-7-18-39(44)40-19-8-10-23-45(40)52/h3-31H,2H2,1H3.
What are the key properties of 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole?
2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole has a molecular weight of 686.86 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole is sourced from PubChem (CID 145353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).