14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

C49H33N5O — CID 166053091

IUPAC14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6c7ccccc7-c7ccccc7-c7ccccc76)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C49H33N5O/c1-51-32-52(47-24-11-10-23-46(47)51)33-13-12-14-35(29-33)55-36-25-26-42-41-19-6-9-22-45(41)54(48(42)31-36)49-30-34(27-28-50-49)53-43-20-7-4-17-39(43)37-15-2-3-16-38(37)40-18-5-8-21-44(40)53/h2-31H,1H3/i1D3
InChIKeyJPVFWBUQRFSYFR-FIBGUPNXSA-N
MW710.86 g/mol
LogP11.66
Rot. Bonds6

About 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (PubChem CID 166053091) has the molecular formula C49H33N5O and a molecular weight of 710.86 g/mol. Its IUPAC name is 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
PubChem CID166053091
Molecular FormulaC49H33N5O
Molecular Weight710.86 g/mol
Exact Mass710.29
IUPAC Name14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6c7ccccc7-c7ccccc7-c7ccccc76)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C49H33N5O/c1-51-32-52(47-24-11-10-23-46(47)51)33-13-12-14-35(29-33)55-36-25-26-42-41-19-6-9-22-45(41)54(48(42)31-36)49-30-34(27-28-50-49)53-43-20-7-4-17-39(43)37-15-2-3-16-38(37)40-18-5-8-21-44(40)53/h2-31H,1H3/i1D3
InChIKeyJPVFWBUQRFSYFR-FIBGUPNXSA-N
XLogP11.66
TPSA39.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene with MolForge

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

Launch Full Analysis

Related Compounds

10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine
CID 166052959
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
2-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 154594847
9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
CID 154594843
11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
CID 164729185
20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 166053012
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
CID 166052925
9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile
CID 166052982
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
CID 157112084
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715

Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The IUPAC name of 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (CID 166053091) is 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.
What is the SMILES notation for 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The canonical SMILES for 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6c7ccccc7-c7ccccc7-c7ccccc76)ccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
The InChIKey is JPVFWBUQRFSYFR-FIBGUPNXSA-N. The full InChI is InChI=1S/C49H33N5O/c1-51-32-52(47-24-11-10-23-46(47)51)33-13-12-14-35(29-33)55-36-25-26-42-41-19-6-9-22-45(41)54(48(42)31-36)49-30-34(27-28-50-49)53-43-20-7-4-17-39(43)37-15-2-3-16-38(37)40-18-5-8-21-44(40)53/h2-31H,1H3/i1D3.
What are the key properties of 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?
14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 710.86 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 166053091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).