10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene

C48H35N7O — CID 154595090

IUPAC10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cc(-n3c4cc5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c2ccccc21
InChIInChI=1S/C48H35N7O/c1-48(2,3)29-21-22-49-45(23-29)53-36-16-8-5-13-31(36)33-26-41-42(27-40(33)53)55(47-50-35-15-7-9-17-37(35)54(41)47)43-25-30(52-28-51(4)38-18-10-11-19-39(38)52)24-34-32-14-6-12-20-44(32)56-46(34)43/h5-27H,1-4H3/i4D3
InChIKeyAFGDCYZTLMBDHU-GKOSEXJESA-N
MW728.87 g/mol
LogP10.69
Rot. Bonds4

About 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene

10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene (PubChem CID 154595090) has the molecular formula C48H35N7O and a molecular weight of 728.87 g/mol. Its IUPAC name is 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene.

Molecular Properties

Compound Name10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
PubChem CID154595090
Molecular FormulaC48H35N7O
Molecular Weight728.87 g/mol
Exact Mass728.31
IUPAC Name10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cc(-n3c4cc5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c2ccccc21
InChIInChI=1S/C48H35N7O/c1-48(2,3)29-21-22-49-45(23-29)53-36-16-8-5-13-31(36)33-26-41-42(27-40(33)53)55(47-50-35-15-7-9-17-37(35)54(41)47)43-25-30(52-28-51(4)38-18-10-11-19-39(38)52)24-34-32-14-6-12-20-44(32)56-46(34)43/h5-27H,1-4H3/i4D3
InChIKeyAFGDCYZTLMBDHU-GKOSEXJESA-N
XLogP10.69
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene with MolForge

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Related Compounds

14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 154595072
CID 164701874
CID 164701874
5-(4-tert-butyl-2-pyridinyl)-7-methyl-3-[[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum
CID 154595060
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-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
CID 164701916
CID 164701916
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
3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289194
3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 154595030
15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene
CID 163766756
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 154594983

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?
The IUPAC name of 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene (CID 154595090) is 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene.
What is the SMILES notation for 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?
The canonical SMILES for 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene is [2H]C([2H])([2H])[n+]1[c-]n(-c2cc(-n3c4cc5c(cc4n4c6ccccc6nc34)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)c3oc4ccccc4c3c2)c2ccccc21.
What is the InChIKey of 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?
The InChIKey is AFGDCYZTLMBDHU-GKOSEXJESA-N. The full InChI is InChI=1S/C48H35N7O/c1-48(2,3)29-21-22-49-45(23-29)53-36-16-8-5-13-31(36)33-26-41-42(27-40(33)53)55(47-50-35-15-7-9-17-37(35)54(41)47)43-25-30(52-28-51(4)38-18-10-11-19-39(38)52)24-34-32-14-6-12-20-44(32)56-46(34)43/h5-27H,1-4H3/i4D3.
What are the key properties of 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?
10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene has a molecular weight of 728.87 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 154595090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).