3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C45H33N3O6 — CID 141245193

IUPAC3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCOc1nc2c(-c3ccccc3)c(OC)c3c(OC)nc4c(-c5ccccc5)c(OC)c5c(OC)nc6c(-c7ccccc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C45H33N3O6/c1-49-40-25(22-16-10-7-11-17-22)37-31-28-32-30-33-29(31)35(44(46-37)53-5)42(51-3)27(24-20-14-9-15-21-24)39(33)48-45(54-6)36(30)41(50-2)26(23-18-12-8-13-19-23)38(32)47-43(52-4)34(28)40/h7-21H,1-6H3
InChIKeyYXGLMVXWAOIGLD-UHFFFAOYSA-N
MW711.77 g/mol
LogP10.16
Rot. Bonds9

About 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 141245193) has the molecular formula C45H33N3O6 and a molecular weight of 711.77 g/mol. Its IUPAC name is 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID141245193
Molecular FormulaC45H33N3O6
Molecular Weight711.77 g/mol
Exact Mass711.24
IUPAC Name3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCOc1nc2c(-c3ccccc3)c(OC)c3c(OC)nc4c(-c5ccccc5)c(OC)c5c(OC)nc6c(-c7ccccc7)c(OC)c1c1c6c5c4c3c21
InChIInChI=1S/C45H33N3O6/c1-49-40-25(22-16-10-7-11-17-22)37-31-28-32-30-33-29(31)35(44(46-37)53-5)42(51-3)27(24-20-14-9-15-21-24)39(33)48-45(54-6)36(30)41(50-2)26(23-18-12-8-13-19-23)38(32)47-43(52-4)34(28)40/h7-21H,1-6H3
InChIKeyYXGLMVXWAOIGLD-UHFFFAOYSA-N
XLogP10.16
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene with MolForge

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Related Compounds

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CID 59650549
1,3-dimethoxy-4-phenylpyrido[4,3-b]quinoxaline
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4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
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CID 138981847
2-methoxy-4-methyl-3-phenylpyridine
CID 46315014
3-methoxy-4-phenyl-1H-pyrazol-5-amine
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CID 137462692
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CID 139651635
1-methoxy-3-phenylindeno[2,1-c]pyridin-9-one
CID 12033898
4-methoxy-5-phenyl-2,6-dipyridin-4-ylpyrimidine
CID 23000521
2-methoxy-1,3-diphenylbenzene
CID 23524590

Frequently Asked Questions

What is the IUPAC name of 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 141245193) is 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is COc1nc2c(-c3ccccc3)c(OC)c3c(OC)nc4c(-c5ccccc5)c(OC)c5c(OC)nc6c(-c7ccccc7)c(OC)c1c1c6c5c4c3c21.
What is the InChIKey of 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is YXGLMVXWAOIGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O6/c1-49-40-25(22-16-10-7-11-17-22)37-31-28-32-30-33-29(31)35(44(46-37)53-5)42(51-3)27(24-20-14-9-15-21-24)39(33)48-45(54-6)36(30)41(50-2)26(23-18-12-8-13-19-23)38(32)47-43(52-4)34(28)40/h7-21H,1-6H3.
What are the key properties of 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?
3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 711.77 g/mol, XLogP of 10.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9,11,15,24-hexamethoxy-6,12,23-triphenyl-2,8,14-triazaheptacyclo[14.6.2.04,21.07,20.010,19.013,18.017,22]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 141245193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).