2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole

C68H47N4O3+ — CID 58722665

IUPAC2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole
SMILESCc1cccc(-n2c3ccccc3c3ccccc32)c1Oc1cc(C)c(Oc2ccc3c4ccc(Oc5ccc6c(c5)-c5cccc[n+]5C6)cc4n(-c4ccccc4)c3c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C68H47N4O3/c1-43-17-16-29-63(71-59-25-10-6-20-51(59)52-21-7-11-26-60(52)71)67(43)75-50-37-44(2)68(66(41-50)72-61-27-12-8-22-53(61)54-23-9-13-28-62(54)72)74-49-33-35-56-55-34-32-48(39-64(55)70(65(56)40-49)46-18-4-3-5-19-46)73-47-31-30-45-42-69-36-15-14-24-58(69)57(45)38-47/h3-41H,42H2,1-2H3/q+1
InChIKeyGOMFKGUIDGADNG-UHFFFAOYSA-N
MW968.15 g/mol
LogP17.29
Rot. Bonds9

About 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole

2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole (PubChem CID 58722665) has the molecular formula C68H47N4O3+ and a molecular weight of 968.15 g/mol. Its IUPAC name is 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole.

Molecular Properties

Compound Name2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole
PubChem CID58722665
Molecular FormulaC68H47N4O3+
Molecular Weight968.15 g/mol
Exact Mass967.36
IUPAC Name2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole
SMILESCc1cccc(-n2c3ccccc3c3ccccc32)c1Oc1cc(C)c(Oc2ccc3c4ccc(Oc5ccc6c(c5)-c5cccc[n+]5C6)cc4n(-c4ccccc4)c3c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C68H47N4O3/c1-43-17-16-29-63(71-59-25-10-6-20-51(59)52-21-7-11-26-60(52)71)67(43)75-50-37-44(2)68(66(41-50)72-61-27-12-8-22-53(61)54-23-9-13-28-62(54)72)74-49-33-35-56-55-34-32-48(39-64(55)70(65(56)40-49)46-18-4-3-5-19-46)73-47-31-30-45-42-69-36-15-14-24-58(69)57(45)38-47/h3-41H,42H2,1-2H3/q+1
InChIKeyGOMFKGUIDGADNG-UHFFFAOYSA-N
XLogP17.29
TPSA46.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.15
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole?
The IUPAC name of 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole (CID 58722665) is 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole.
What is the SMILES notation for 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole?
The canonical SMILES for 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole is Cc1cccc(-n2c3ccccc3c3ccccc32)c1Oc1cc(C)c(Oc2ccc3c4ccc(Oc5ccc6c(c5)-c5cccc[n+]5C6)cc4n(-c4ccccc4)c3c2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole?
The InChIKey is GOMFKGUIDGADNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N4O3/c1-43-17-16-29-63(71-59-25-10-6-20-51(59)52-21-7-11-26-60(52)71)67(43)75-50-37-44(2)68(66(41-50)72-61-27-12-8-22-53(61)54-23-9-13-28-62(54)72)74-49-33-35-56-55-34-32-48(39-64(55)70(65(56)40-49)46-18-4-3-5-19-46)73-47-31-30-45-42-69-36-15-14-24-58(69)57(45)38-47/h3-41H,42H2,1-2H3/q+1.
What are the key properties of 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole?
2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole has a molecular weight of 968.15 g/mol, XLogP of 17.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbazol-9-yl-4-(2-carbazol-9-yl-6-methylphenoxy)-6-methylphenoxy]-9-phenyl-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)carbazole is sourced from PubChem (CID 58722665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).