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

C56H34N2 — CID 140962713

IUPAC1-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
SMILESc1ccc(-n2c(-c3cccc(-c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C64c5ccccc5-c5ccccc54)c3)nc3ccccc32)cc1
InChIInChI=1S/C56H34N2/c1-2-17-39(18-3-1)58-51-28-13-12-27-50(51)57-55(58)38-16-14-15-35(34-38)36-29-31-40-37(33-36)30-32-47-52-45-23-6-4-19-41(45)42-20-5-7-24-46(42)54(52)56(53(40)47)48-25-10-8-21-43(48)44-22-9-11-26-49(44)56/h1-34H
InChIKeyDSUGKHVRQSWJQV-UHFFFAOYSA-N
MW734.90 g/mol
LogP14.16
Rot. Bonds3

About 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

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 (PubChem CID 140962713) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID140962713
Molecular FormulaC56H34N2
Molecular Weight734.90 g/mol
Exact Mass734.27
IUPAC Name1-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
SMILESc1ccc(-n2c(-c3cccc(-c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C64c5ccccc5-c5ccccc54)c3)nc3ccccc32)cc1
InChIInChI=1S/C56H34N2/c1-2-17-39(18-3-1)58-51-28-13-12-27-50(51)57-55(58)38-16-14-15-35(34-38)36-29-31-40-37(33-36)30-32-47-52-45-23-6-4-19-41(45)42-20-5-7-24-46(42)54(52)56(53(40)47)48-25-10-8-21-43(48)44-22-9-11-26-49(44)56/h1-34H
InChIKeyDSUGKHVRQSWJQV-UHFFFAOYSA-N
XLogP14.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
CID 145353229
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-phenylbenzimidazole
CID 121431101
2-[3-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411898
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
CID 23590277
CID 23590277
1-phenyl-2-[3-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]phenyl]benzimidazole
CID 140942183
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
1-phenyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-9'-ylphenyl)benzimidazole
CID 137494336
CID 23590271
CID 23590271
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
2-[3-(10,10-dimethyl-14,21-dinaphthalen-2-yl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)phenyl]-1-phenylbenzimidazole
CID 58411952
2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole;2-[7-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenanthren-2-yl]-1-phenylbenzimidazole
CID 158004452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c(-c3cccc(-c4ccc5c6c(ccc5c4)-c4c(c5ccccc5c5ccccc45)C64c5ccccc5-c5ccccc54)c3)nc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is DSUGKHVRQSWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2/c1-2-17-39(18-3-1)58-51-28-13-12-27-50(51)57-55(58)38-16-14-15-35(34-38)36-29-31-40-37(33-36)30-32-47-52-45-23-6-4-19-41(45)42-20-5-7-24-46(42)54(52)56(53(40)47)48-25-10-8-21-43(48)44-22-9-11-26-49(44)56/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 734.90 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140962713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).