14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C57H35N3 — CID 130394114

IUPAC14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)cc2)cc1
InChIInChI=1S/C57H35N3/c1-2-14-39(15-3-1)56-59-53-24-12-13-25-54(53)60(56)40-32-30-37(31-33-40)36-26-28-38(29-27-36)55-47-35-51-46(34-45(47)44-19-7-11-23-52(44)58-55)43-18-6-10-22-50(43)57(51)48-20-8-4-16-41(48)42-17-5-9-21-49(42)57/h1-35H
InChIKeyVZOWYOTUGDONDB-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.07
Rot. Bonds4

About 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 130394114) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

Compound Name14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
PubChem CID130394114
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)cc2)cc1
InChIInChI=1S/C57H35N3/c1-2-14-39(15-3-1)56-59-53-24-12-13-25-54(53)60(56)40-32-30-37(31-33-40)36-26-28-38(29-27-36)55-47-35-51-46(34-45(47)44-19-7-11-23-52(44)58-55)43-18-6-10-22-50(43)57(51)48-20-8-4-16-41(48)42-17-5-9-21-49(42)57/h1-35H
InChIKeyVZOWYOTUGDONDB-UHFFFAOYSA-N
XLogP14.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] with MolForge

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Related Compounds

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
21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615546
14-(4-carbazol-9-ylphenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130393909
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129123975
2-(2,6-diphenyl-3-pyridinyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 156528656
1-naphthalen-2-yl-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 134528322
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 155157300
21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124319
2-phenyl-1-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzimidazole
CID 164938475

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?
The IUPAC name of 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 130394114) is 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].
What is the SMILES notation for 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?
The canonical SMILES for 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3)cc2)cc1.
What is the InChIKey of 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?
The InChIKey is VZOWYOTUGDONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-2-14-39(15-3-1)56-59-53-24-12-13-25-54(53)60(56)40-32-30-37(31-33-40)36-26-28-38(29-27-36)55-47-35-51-46(34-45(47)44-19-7-11-23-52(44)58-55)43-18-6-10-22-50(43)57(51)48-20-8-4-16-41(48)42-17-5-9-21-49(42)57/h1-35H.
What are the key properties of 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?
14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] has a molecular weight of 761.93 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 130394114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).