19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol

C32H20N4O — CID 166562274

IUPAC19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol
SMILESOc1cccc2c3ccccc3n3c4cccc(-[n+]5[c-]n(-c6ccccc6)c6ccccc65)c4nc3c12
InChIInChI=1S/C32H20N4O/c37-29-19-8-13-23-22-12-4-5-14-24(22)36-28-18-9-17-27(31(28)33-32(36)30(23)29)35-20-34(21-10-2-1-3-11-21)25-15-6-7-16-26(25)35/h1-19,37H
InChIKeyIMKLVYRXLRGCQJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.52
Rot. Bonds2

About 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol

19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol (PubChem CID 166562274) has the molecular formula C32H20N4O and a molecular weight of 476.54 g/mol. Its IUPAC name is 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol.

Molecular Properties

Compound Name19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol
PubChem CID166562274
Molecular FormulaC32H20N4O
Molecular Weight476.54 g/mol
Exact Mass476.16
IUPAC Name19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol
SMILESOc1cccc2c3ccccc3n3c4cccc(-[n+]5[c-]n(-c6ccccc6)c6ccccc65)c4nc3c12
InChIInChI=1S/C32H20N4O/c37-29-19-8-13-23-22-12-4-5-14-24(22)36-28-18-9-17-27(31(28)33-32(36)30(23)29)35-20-34(21-10-2-1-3-11-21)25-15-6-7-16-26(25)35/h1-19,37H
InChIKeyIMKLVYRXLRGCQJ-UHFFFAOYSA-N
XLogP6.52
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol 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

9-phenyl-1-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)carbazole
CID 154594943
24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-20,22,29-triazaoctacyclo[18.13.1.02,7.08,13.014,19.021,29.023,28.030,34]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,21,23(28),24,26,30,32-hexadecaene
CID 168811820
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
2-[6-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum(2+)
CID 168730623
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 165164158
3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 159692417
9-(4-tert-butyl-6-phenyl-2-pyridinyl)-3-carbazol-9-yl-2-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166564498
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
CID 168730622
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol
CID 168730592
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 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol?
The IUPAC name of 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol (CID 166562274) is 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol.
What is the SMILES notation for 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol?
The canonical SMILES for 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol is Oc1cccc2c3ccccc3n3c4cccc(-[n+]5[c-]n(-c6ccccc6)c6ccccc65)c4nc3c12.
What is the InChIKey of 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol?
The InChIKey is IMKLVYRXLRGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O/c37-29-19-8-13-23-22-12-4-5-14-24(22)36-28-18-9-17-27(31(28)33-32(36)30(23)29)35-20-34(21-10-2-1-3-11-21)25-15-6-7-16-26(25)35/h1-19,37H.
What are the key properties of 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol?
19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol has a molecular weight of 476.54 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-3-ol is sourced from PubChem (CID 166562274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).