12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride

C55H55ClN4O — CID 135344082

IUPAC12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride
SMILESCC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c[n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.[Cl-]
InChIInChI=1S/C55H55N4O.ClH/c1-33(2)36-27-44(34(3)4)51(45(28-36)35(5)6)37-25-39(58-32-57(38-17-12-11-13-18-38)48-21-14-15-22-49(48)58)29-41(26-37)60-40-23-24-42-43-19-16-20-47-52(43)59-50(55(9,10)54(47,7)8)31-56-53(59)46(42)30-40;/h11-35H,1-10H3;1H/q+1;/p-1
InChIKeyNNSYKPIDJZILBZ-UHFFFAOYSA-M
MW823.52 g/mol
LogP11.26
Rot. Bonds8

About 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride

12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride (PubChem CID 135344082) has the molecular formula C55H55ClN4O and a molecular weight of 823.52 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride.

Molecular Properties

Compound Name12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride
PubChem CID135344082
Molecular FormulaC55H55ClN4O
Molecular Weight823.52 g/mol
Exact Mass822.41
IUPAC Name12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride
SMILESCC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c[n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.[Cl-]
InChIInChI=1S/C55H55N4O.ClH/c1-33(2)36-27-44(34(3)4)51(45(28-36)35(5)6)37-25-39(58-32-57(38-17-12-11-13-18-38)48-21-14-15-22-49(48)58)29-41(26-37)60-40-23-24-42-43-19-16-20-47-52(43)59-50(55(9,10)54(47,7)8)31-56-53(59)46(42)30-40;/h11-35H,1-10H3;1H/q+1;/p-1
InChIKeyNNSYKPIDJZILBZ-UHFFFAOYSA-M
XLogP11.26
TPSA35.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.52
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride?
The IUPAC name of 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride (CID 135344082) is 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride.
What is the SMILES notation for 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride?
The canonical SMILES for 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride is CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c(c3)c3ncc5n3c3c(cccc43)C(C)(C)C5(C)C)cc(-n3c[n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.[Cl-].
What is the InChIKey of 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride?
The InChIKey is NNSYKPIDJZILBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H55N4O.ClH/c1-33(2)36-27-44(34(3)4)51(45(28-36)35(5)6)37-25-39(58-32-57(38-17-12-11-13-18-38)48-21-14-15-22-49(48)58)29-41(26-37)60-40-23-24-42-43-19-16-20-47-52(43)59-50(55(9,10)54(47,7)8)31-56-53(59)46(42)30-40;/h11-35H,1-10H3;1H/q+1;/p-1.
What are the key properties of 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride?
12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride has a molecular weight of 823.52 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetramethyl-5-[3-(3-phenylbenzimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene chloride is sourced from PubChem (CID 135344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).