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

C76H51N8O2+ — CID 58722702

IUPAC9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
SMILESCc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)cc(-n2c3ccccc3c3ccccc32)c1Oc1cccc2c1-c1cccc[n+]1C2
InChIInChI=1S/C76H51N8O2/c1-49-43-58(47-70(84-64-31-13-8-26-59(64)60-27-9-14-32-65(60)84)73(49)86-71-37-20-21-50-48-80-42-19-18-36-69(80)72(50)71)85-57-40-38-56(39-41-57)83-68-35-17-12-30-63(68)79-76(83)53-45-51(74-77-61-28-10-15-33-66(61)81(74)54-22-4-2-5-23-54)44-52(46-53)75-78-62-29-11-16-34-67(62)82(75)55-24-6-3-7-25-55/h2-47H,48H2,1H3/q+1
InChIKeyDZWIVRFZQLSDAM-UHFFFAOYSA-N
MW1108.30 g/mol
LogP18.01
Rot. Bonds11

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

9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole (PubChem CID 58722702) has the molecular formula C76H51N8O2+ and a molecular weight of 1108.30 g/mol. Its IUPAC name is 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole.

Molecular Properties

Compound Name9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
PubChem CID58722702
Molecular FormulaC76H51N8O2+
Molecular Weight1108.30 g/mol
Exact Mass1107.41
IUPAC Name9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole
SMILESCc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)cc(-n2c3ccccc3c3ccccc32)c1Oc1cccc2c1-c1cccc[n+]1C2
InChIInChI=1S/C76H51N8O2/c1-49-43-58(47-70(84-64-31-13-8-26-59(64)60-27-9-14-32-65(60)84)73(49)86-71-37-20-21-50-48-80-42-19-18-36-69(80)72(50)71)85-57-40-38-56(39-41-57)83-68-35-17-12-30-63(68)79-76(83)53-45-51(74-77-61-28-10-15-33-66(61)81(74)54-22-4-2-5-23-54)44-52(46-53)75-78-62-29-11-16-34-67(62)82(75)55-24-6-3-7-25-55/h2-47H,48H2,1H3/q+1
InChIKeyDZWIVRFZQLSDAM-UHFFFAOYSA-N
XLogP18.01
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.30
LogP ≤ 518.01
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]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The IUPAC name of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole (CID 58722702) is 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole.
What is the SMILES notation for 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The canonical SMILES for 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole is Cc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)cc(-n2c3ccccc3c3ccccc32)c1Oc1cccc2c1-c1cccc[n+]1C2.
What is the InChIKey of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
The InChIKey is DZWIVRFZQLSDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H51N8O2/c1-49-43-58(47-70(84-64-31-13-8-26-59(64)60-27-9-14-32-65(60)84)73(49)86-71-37-20-21-50-48-80-42-19-18-36-69(80)72(50)71)85-57-40-38-56(39-41-57)83-68-35-17-12-30-63(68)79-76(83)53-45-51(74-77-61-28-10-15-33-66(61)81(74)54-22-4-2-5-23-54)44-52(46-53)75-78-62-29-11-16-34-67(62)82(75)55-24-6-3-7-25-55/h2-47H,48H2,1H3/q+1.
What are the key properties of 9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole?
9-[5-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole has a molecular weight of 1108.30 g/mol, XLogP of 18.01, 11 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]-3-methyl-2-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)phenyl]carbazole is sourced from PubChem (CID 58722702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).