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

C75H49N8O2+ — CID 58722705

IUPAC9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5cc(Oc6ccc7c(c6)-c6cccc[n+]6C7)cc(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C75H49N8O2/c1-3-19-53(20-4-1)81-70-31-14-9-25-64(70)76-73(81)50-41-51(74-77-65-26-10-15-32-71(65)82(74)54-21-5-2-6-22-54)43-52(42-50)75-78-66-27-11-16-33-72(66)83(75)55-35-38-57(39-36-55)84-59-44-56(80-68-29-12-7-23-61(68)62-24-8-13-30-69(62)80)45-60(46-59)85-58-37-34-49-48-79-40-18-17-28-67(79)63(49)47-58/h1-47H,48H2/q+1
InChIKeyMVSGSNNTKDVEMA-UHFFFAOYSA-N
MW1094.27 g/mol
LogP17.70
Rot. Bonds11

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

9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (PubChem CID 58722705) has the molecular formula C75H49N8O2+ and a molecular weight of 1094.27 g/mol. Its IUPAC name is 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
PubChem CID58722705
Molecular FormulaC75H49N8O2+
Molecular Weight1094.27 g/mol
Exact Mass1093.40
IUPAC Name9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5cc(Oc6ccc7c(c6)-c6cccc[n+]6C7)cc(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C75H49N8O2/c1-3-19-53(20-4-1)81-70-31-14-9-25-64(70)76-73(81)50-41-51(74-77-65-26-10-15-32-71(65)82(74)54-21-5-2-6-22-54)43-52(42-50)75-78-66-27-11-16-33-72(66)83(75)55-35-38-57(39-36-55)84-59-44-56(80-68-29-12-7-23-61(68)62-24-8-13-30-69(62)80)45-60(46-59)85-58-37-34-49-48-79-40-18-17-28-67(79)63(49)47-58/h1-47H,48H2/q+1
InChIKeyMVSGSNNTKDVEMA-UHFFFAOYSA-N
XLogP17.70
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.27
LogP ≤ 517.70
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-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The IUPAC name of 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole (CID 58722705) is 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole.
What is the SMILES notation for 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The canonical SMILES for 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccc(Oc5cc(Oc6ccc7c(c6)-c6cccc[n+]6C7)cc(-n6c7ccccc7c7ccccc76)c5)cc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
The InChIKey is MVSGSNNTKDVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49N8O2/c1-3-19-53(20-4-1)81-70-31-14-9-25-64(70)76-73(81)50-41-51(74-77-65-26-10-15-32-71(65)82(74)54-21-5-2-6-22-54)43-52(42-50)75-78-66-27-11-16-33-72(66)83(75)55-35-38-57(39-36-55)84-59-44-56(80-68-29-12-7-23-61(68)62-24-8-13-30-69(62)80)45-60(46-59)85-58-37-34-49-48-79-40-18-17-28-67(79)63(49)47-58/h1-47H,48H2/q+1.
What are the key properties of 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole?
9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole has a molecular weight of 1094.27 g/mol, XLogP of 17.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-5-(6H-pyrido[2,1-a]isoindol-5-ium-9-yloxy)phenyl]carbazole is sourced from PubChem (CID 58722705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).