9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole

C48H32N3O2+ — CID 58722688

IUPAC9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6n(-c6ccccc6)c5c4)cc32)cc1
InChIInChI=1S/C48H32N3O2/c1-3-13-33(14-4-1)50-42-18-8-7-17-38(42)39-24-21-35(28-44(39)50)52-36-22-25-40-41-26-23-37(30-46(41)51(45(40)29-36)34-15-5-2-6-16-34)53-47-20-11-12-32-31-49-27-10-9-19-43(49)48(32)47/h1-30H,31H2/q+1
InChIKeySUSKVJPPBFEQAD-UHFFFAOYSA-N
MW682.80 g/mol
LogP11.78
Rot. Bonds6

About 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole

9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole (PubChem CID 58722688) has the molecular formula C48H32N3O2+ and a molecular weight of 682.80 g/mol. Its IUPAC name is 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole
PubChem CID58722688
Molecular FormulaC48H32N3O2+
Molecular Weight682.80 g/mol
Exact Mass682.25
IUPAC Name9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6n(-c6ccccc6)c5c4)cc32)cc1
InChIInChI=1S/C48H32N3O2/c1-3-13-33(14-4-1)50-42-18-8-7-17-38(42)39-24-21-35(28-44(39)50)52-36-22-25-40-41-26-23-37(30-46(41)51(45(40)29-36)34-15-5-2-6-16-34)53-47-20-11-12-32-31-49-27-10-9-19-43(49)48(32)47/h1-30H,31H2/q+1
InChIKeySUSKVJPPBFEQAD-UHFFFAOYSA-N
XLogP11.78
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 511.78
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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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole?
The IUPAC name of 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole (CID 58722688) is 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole.
What is the SMILES notation for 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole?
The canonical SMILES for 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole is c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6n(-c6ccccc6)c5c4)cc32)cc1.
What is the InChIKey of 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole?
The InChIKey is SUSKVJPPBFEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N3O2/c1-3-13-33(14-4-1)50-42-18-8-7-17-38(42)39-24-21-35(28-44(39)50)52-36-22-25-40-41-26-23-37(30-46(41)51(45(40)29-36)34-15-5-2-6-16-34)53-47-20-11-12-32-31-49-27-10-9-19-43(49)48(32)47/h1-30H,31H2/q+1.
What are the key properties of 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole?
9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole has a molecular weight of 682.80 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole is sourced from PubChem (CID 58722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).