5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole

C61H76N2O12 — CID 139050047

IUPAC5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole
SMILESCO.CO.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCCCOC2.c1ccc(-c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C34H50O10.C25H18N2.2CH4O/c1-2-4-6-8-40-28-30-23-33-26-34(24-30)44-20-16-38-12-10-36-14-18-42-32-22-29(27-39-7-5-3-1)21-31(25-32)41-17-13-35-9-11-37-15-19-43-33;1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)24-23(21)26-25(27-24)20-14-8-3-9-15-20;2*1-2/h21-26H,1-20,27-28H2;1-17H,(H,26,27);2*2H,1H3
InChIKeyPUUUURCXXXNMON-UHFFFAOYSA-N
MW1029.28 g/mol
LogP11.15
Rot. Bonds3

About 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole

5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole (PubChem CID 139050047) has the molecular formula C61H76N2O12 and a molecular weight of 1029.28 g/mol. Its IUPAC name is 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole.

Molecular Properties

Compound Name5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole
PubChem CID139050047
Molecular FormulaC61H76N2O12
Molecular Weight1029.28 g/mol
Exact Mass1028.54
IUPAC Name5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole
SMILESCO.CO.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCCCOC2.c1ccc(-c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C34H50O10.C25H18N2.2CH4O/c1-2-4-6-8-40-28-30-23-33-26-34(24-30)44-20-16-38-12-10-36-14-18-42-32-22-29(27-39-7-5-3-1)21-31(25-32)41-17-13-35-9-11-37-15-19-43-33;1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)24-23(21)26-25(27-24)20-14-8-3-9-15-20;2*1-2/h21-26H,1-20,27-28H2;1-17H,(H,26,27);2*2H,1H3
InChIKeyPUUUURCXXXNMON-UHFFFAOYSA-N
XLogP11.15
TPSA161.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.28
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole?
The IUPAC name of 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole (CID 139050047) is 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole.
What is the SMILES notation for 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole?
The canonical SMILES for 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole is CO.CO.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCCCOC2.c1ccc(-c2nc3c(-c4ccccc4)ccc(-c4ccccc4)c3[nH]2)cc1.
What is the InChIKey of 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole?
The InChIKey is PUUUURCXXXNMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O10.C25H18N2.2CH4O/c1-2-4-6-8-40-28-30-23-33-26-34(24-30)44-20-16-38-12-10-36-14-18-42-32-22-29(27-39-7-5-3-1)21-31(25-32)41-17-13-35-9-11-37-15-19-43-33;1-4-10-18(11-5-1)21-16-17-22(19-12-6-2-7-13-19)24-23(21)26-25(27-24)20-14-8-3-9-15-20;2*1-2/h21-26H,1-20,27-28H2;1-17H,(H,26,27);2*2H,1H3.
What are the key properties of 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole?
5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole has a molecular weight of 1029.28 g/mol, XLogP of 11.15, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole is sourced from PubChem (CID 139050047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).