9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole

C81H53N8O2+ — CID 58722710

IUPAC9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5ccc(-c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6)c(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C81H53N8O2/c1-3-21-58(22-4-1)86-72-32-14-9-27-67(72)82-79(86)55-48-56(80-83-68-28-10-15-33-73(68)87(80)59-23-5-2-6-24-59)50-57(49-55)81-84-69-29-11-16-34-74(69)88(81)60-39-43-61(44-40-60)90-63-45-46-64(76(51-63)89-70-30-12-7-25-65(70)66-26-8-13-31-71(66)89)53-37-41-62(42-38-53)91-77-36-19-20-54-52-85-47-18-17-35-75(85)78(54)77/h1-51H,52H2/q+1
InChIKeyKVAGYBMSMHILIT-UHFFFAOYSA-N
MW1170.37 g/mol
LogP19.37
Rot. Bonds12

About 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole

9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole (PubChem CID 58722710) has the molecular formula C81H53N8O2+ and a molecular weight of 1170.37 g/mol. Its IUPAC name is 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole
PubChem CID58722710
Molecular FormulaC81H53N8O2+
Molecular Weight1170.37 g/mol
Exact Mass1169.43
IUPAC Name9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5ccc(-c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6)c(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C81H53N8O2/c1-3-21-58(22-4-1)86-72-32-14-9-27-67(72)82-79(86)55-48-56(80-83-68-28-10-15-33-73(68)87(80)59-23-5-2-6-24-59)50-57(49-55)81-84-69-29-11-16-34-74(69)88(81)60-39-43-61(44-40-60)90-63-45-46-64(76(51-63)89-70-30-12-7-25-65(70)66-26-8-13-31-71(66)89)53-37-41-62(42-38-53)91-77-36-19-20-54-52-85-47-18-17-35-75(85)78(54)77/h1-51H,52H2/q+1
InChIKeyKVAGYBMSMHILIT-UHFFFAOYSA-N
XLogP19.37
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.37
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole?
The IUPAC name of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole (CID 58722710) is 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5ccc(-c6ccc(Oc7cccc8c7-c7cccc[n+]7C8)cc6)c(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole?
The InChIKey is KVAGYBMSMHILIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H53N8O2/c1-3-21-58(22-4-1)86-72-32-14-9-27-67(72)82-79(86)55-48-56(80-83-68-28-10-15-33-73(68)87(80)59-23-5-2-6-24-59)50-57(49-55)81-84-69-29-11-16-34-74(69)88(81)60-39-43-61(44-40-60)90-63-45-46-64(76(51-63)89-70-30-12-7-25-65(70)66-26-8-13-31-71(66)89)53-37-41-62(42-38-53)91-77-36-19-20-54-52-85-47-18-17-35-75(85)78(54)77/h1-51H,52H2/q+1.
What are the key properties of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole?
9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole has a molecular weight of 1170.37 g/mol, XLogP of 19.37, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]phenyl]carbazole is sourced from PubChem (CID 58722710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).