9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C58H41N7 — CID 155711856

IUPAC9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc4c(c3)c3nccn3c3cccnc43)c2)cc1
InChIInChI=1S/C58H41N7/c1-63-31-28-60-56(63)40-21-17-38(18-22-40)46-10-3-6-13-49(46)43-34-44(50-14-7-4-11-47(50)39-19-23-41(24-20-39)57-61-29-32-64(57)2)36-45(35-43)51-15-8-5-12-48(51)42-25-26-52-53(37-42)58-62-30-33-65(58)54-16-9-27-59-55(52)54/h3-37H,1-2H3
InChIKeyIQSDUMCQWIQOQK-UHFFFAOYSA-N
MW836.02 g/mol
LogP13.84
Rot. Bonds8

About 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 155711856) has the molecular formula C58H41N7 and a molecular weight of 836.02 g/mol. Its IUPAC name is 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID155711856
Molecular FormulaC58H41N7
Molecular Weight836.02 g/mol
Exact Mass835.34
IUPAC Name9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc4c(c3)c3nccn3c3cccnc43)c2)cc1
InChIInChI=1S/C58H41N7/c1-63-31-28-60-56(63)40-21-17-38(18-22-40)46-10-3-6-13-49(46)43-34-44(50-14-7-4-11-47(50)39-19-23-41(24-20-39)57-61-29-32-64(57)2)36-45(35-43)51-15-8-5-12-48(51)42-25-26-52-53(37-42)58-62-30-33-65(58)54-16-9-27-59-55(52)54/h3-37H,1-2H3
InChIKeyIQSDUMCQWIQOQK-UHFFFAOYSA-N
XLogP13.84
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.02
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 155711856) is 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc4c(c3)c3nccn3c3cccnc43)c2)cc1.
What is the InChIKey of 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is IQSDUMCQWIQOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N7/c1-63-31-28-60-56(63)40-21-17-38(18-22-40)46-10-3-6-13-49(46)43-34-44(50-14-7-4-11-47(50)39-19-23-41(24-20-39)57-61-29-32-64(57)2)36-45(35-43)51-15-8-5-12-48(51)42-25-26-52-53(37-42)58-62-30-33-65(58)54-16-9-27-59-55(52)54/h3-37H,1-2H3.
What are the key properties of 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 836.02 g/mol, XLogP of 13.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 155711856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).