9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole

C60H40N3O2+ — CID 58722685

IUPAC9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2Oc2cc(-c3ccccc3)c(Oc3ccc4c(c3)-c3cccc[n+]3C4)c(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C60H40N3O2/c1-3-18-40(19-4-1)45-26-17-32-57(62-53-28-11-7-22-46(53)47-23-8-12-29-54(47)62)59(45)65-44-37-51(41-20-5-2-6-21-41)60(64-43-34-33-42-39-61-35-16-15-27-52(61)50(42)36-43)58(38-44)63-55-30-13-9-24-48(55)49-25-10-14-31-56(49)63/h1-38H,39H2/q+1
InChIKeyQKXSQYSTXONBFY-UHFFFAOYSA-N
MW835.00 g/mol
LogP15.12
Rot. Bonds8

About 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole

9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (PubChem CID 58722685) has the molecular formula C60H40N3O2+ and a molecular weight of 835.00 g/mol. Its IUPAC name is 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.

Molecular Properties

Compound Name9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
PubChem CID58722685
Molecular FormulaC60H40N3O2+
Molecular Weight835.00 g/mol
Exact Mass834.31
IUPAC Name9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2Oc2cc(-c3ccccc3)c(Oc3ccc4c(c3)-c3cccc[n+]3C4)c(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C60H40N3O2/c1-3-18-40(19-4-1)45-26-17-32-57(62-53-28-11-7-22-46(53)47-23-8-12-29-54(47)62)59(45)65-44-37-51(41-20-5-2-6-21-41)60(64-43-34-33-42-39-61-35-16-15-27-52(61)50(42)36-43)58(38-44)63-55-30-13-9-24-48(55)49-25-10-14-31-56(49)63/h1-38H,39H2/q+1
InChIKeyQKXSQYSTXONBFY-UHFFFAOYSA-N
XLogP15.12
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.00
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The IUPAC name of 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (CID 58722685) is 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.
What is the SMILES notation for 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The canonical SMILES for 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2Oc2cc(-c3ccccc3)c(Oc3ccc4c(c3)-c3cccc[n+]3C4)c(-n3c4ccccc4c4ccccc43)c2)cc1.
What is the InChIKey of 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The InChIKey is QKXSQYSTXONBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N3O2/c1-3-18-40(19-4-1)45-26-17-32-57(62-53-28-11-7-22-46(53)47-23-8-12-29-54(47)62)59(45)65-44-37-51(41-20-5-2-6-21-41)60(64-43-34-33-42-39-61-35-16-15-27-52(61)50(42)36-43)58(38-44)63-55-30-13-9-24-48(55)49-25-10-14-31-56(49)63/h1-38H,39H2/q+1.
What are the key properties of 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole has a molecular weight of 835.00 g/mol, XLogP of 15.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2-carbazol-9-yl-6-phenylphenoxy)-3-phenyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is sourced from PubChem (CID 58722685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).