4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C67H41N7 — CID 58049696

IUPAC4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)n1C
InChIInChI=1S/C67H41N7/c1-69-67-60(51-36-34-49-53(43-23-11-4-12-24-43)40-56(45-27-15-6-16-28-45)71-64(49)66(51)73-62(67)47-31-19-8-20-32-47)58-38-37-57(74(58)2)59-50-35-33-48-52(42-21-9-3-10-22-42)39-55(44-25-13-5-14-26-44)70-63(48)65(50)72-61(54(59)41-68)46-29-17-7-18-30-46/h3-40H,2H3
InChIKeyOARJGPVRXJTJLW-UHFFFAOYSA-N
MW944.11 g/mol
LogP16.98
Rot. Bonds8

About 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 58049696) has the molecular formula C67H41N7 and a molecular weight of 944.11 g/mol. Its IUPAC name is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
PubChem CID58049696
Molecular FormulaC67H41N7
Molecular Weight944.11 g/mol
Exact Mass943.34
IUPAC Name4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)n1C
InChIInChI=1S/C67H41N7/c1-69-67-60(51-36-34-49-53(43-23-11-4-12-24-43)40-56(45-27-15-6-16-28-45)71-64(49)66(51)73-62(67)47-31-19-8-20-32-47)58-38-37-57(74(58)2)59-50-35-33-48-52(42-21-9-3-10-22-42)39-55(44-25-13-5-14-26-44)70-63(48)65(50)72-61(54(59)41-68)46-29-17-7-18-30-46/h3-40H,2H3
InChIKeyOARJGPVRXJTJLW-UHFFFAOYSA-N
XLogP16.98
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.11
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 58049696) is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)n1C.
What is the InChIKey of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The InChIKey is OARJGPVRXJTJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N7/c1-69-67-60(51-36-34-49-53(43-23-11-4-12-24-43)40-56(45-27-15-6-16-28-45)71-64(49)66(51)73-62(67)47-31-19-8-20-32-47)58-38-37-57(74(58)2)59-50-35-33-48-52(42-21-9-3-10-22-42)39-55(44-25-13-5-14-26-44)70-63(48)65(50)72-61(54(59)41-68)46-29-17-7-18-30-46/h3-40H,2H3.
What are the key properties of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 944.11 g/mol, XLogP of 16.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 58049696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).