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

C52H34N2 — CID 137492995

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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H34N2/c1-2-48-53-46-28-13-14-29-47(46)54(48)33-17-15-16-32(30-33)42-31-43-49-39-23-6-3-18-34(39)35-19-4-8-25-41(35)51(49)52(50(43)40-24-7-5-20-36(40)42)44-26-11-9-21-37(44)38-22-10-12-27-45(38)52/h3-31H,2H2,1H3
InChIKeyBDQVOBMNZSKRRY-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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole (PubChem CID 137492995) 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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole
PubChem CID137492995
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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole
SMILESCCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H34N2/c1-2-48-53-46-28-13-14-29-47(46)54(48)33-17-15-16-32(30-33)42-31-43-49-39-23-6-3-18-34(39)35-19-4-8-25-41(35)51(49)52(50(43)40-24-7-5-20-36(40)42)44-26-11-9-21-37(44)38-22-10-12-27-45(38)52/h3-31H,2H2,1H3
InChIKeyBDQVOBMNZSKRRY-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
CID 145353229
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
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-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
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
2-ethyl-1-[3-(9-heptacyclo[24.8.0.02,11.03,8.013,18.019,24.027,32]tetratriaconta-1(26),2(11),3,5,7,9,13,15,17,19,21,23,27,29,31,33-hexadecaenyl)phenyl]benzimidazole
CID 137493077
CID 174119147
CID 174119147
14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 130394282
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622604
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919

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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole (CID 137492995) 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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole is CCc1nc2ccccc2n1-c1cccc(-c2cc3c(c4ccccc24)C2(c4ccccc4-c4ccccc42)c2c-3c3ccccc3c3ccccc23)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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole?
The InChIKey is BDQVOBMNZSKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-2-48-53-46-28-13-14-29-47(46)54(48)33-17-15-16-32(30-33)42-31-43-49-39-23-6-3-18-34(39)35-19-4-8-25-41(35)51(49)52(50(43)40-24-7-5-20-36(40)42)44-26-11-9-21-37(44)38-22-10-12-27-45(38)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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-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),16,18,20,22-dodecaene]-17'-ylphenyl)benzimidazole is sourced from PubChem (CID 137492995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).