1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole

C42H30N6O4 — CID 146164912

IUPAC1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
SMILESc1ccc(Cn2cc(COc3ccc4ccc5oc6oc7ccc8ccc(OCc9cn(Cc%10ccccc%10)nn9)cc8c7c6c5c4c3)nn2)cc1
InChIInChI=1S/C42H30N6O4/c1-3-7-27(8-4-1)21-47-23-31(43-45-47)25-49-33-15-11-29-13-17-37-39(35(29)19-33)41-40-36-20-34(16-12-30(36)14-18-38(40)52-42(41)51-37)50-26-32-24-48(46-44-32)22-28-9-5-2-6-10-28/h1-20,23-24H,21-22,25-26H2
InChIKeyFEZUQWRULXMNNO-UHFFFAOYSA-N
MW682.74 g/mol
LogP9.08
Rot. Bonds10

About 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole

1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole (PubChem CID 146164912) has the molecular formula C42H30N6O4 and a molecular weight of 682.74 g/mol. Its IUPAC name is 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
PubChem CID146164912
Molecular FormulaC42H30N6O4
Molecular Weight682.74 g/mol
Exact Mass682.23
IUPAC Name1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
SMILESc1ccc(Cn2cc(COc3ccc4ccc5oc6oc7ccc8ccc(OCc9cn(Cc%10ccccc%10)nn9)cc8c7c6c5c4c3)nn2)cc1
InChIInChI=1S/C42H30N6O4/c1-3-7-27(8-4-1)21-47-23-31(43-45-47)25-49-33-15-11-29-13-17-37-39(35(29)19-33)41-40-36-20-34(16-12-30(36)14-18-38(40)52-42(41)51-37)50-26-32-24-48(46-44-32)22-28-9-5-2-6-10-28/h1-20,23-24H,21-22,25-26H2
InChIKeyFEZUQWRULXMNNO-UHFFFAOYSA-N
XLogP9.08
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole with MolForge

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Related Compounds

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CID 135398345
2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 135398305
7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
CID 162658495
1,4-dibenzyltriazole
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[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
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N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155512698
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole?
The IUPAC name of 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole (CID 146164912) is 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole?
The canonical SMILES for 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole is c1ccc(Cn2cc(COc3ccc4ccc5oc6oc7ccc8ccc(OCc9cn(Cc%10ccccc%10)nn9)cc8c7c6c5c4c3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole?
The InChIKey is FEZUQWRULXMNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6O4/c1-3-7-27(8-4-1)21-47-23-31(43-45-47)25-49-33-15-11-29-13-17-37-39(35(29)19-33)41-40-36-20-34(16-12-30(36)14-18-38(40)52-42(41)51-37)50-26-32-24-48(46-44-32)22-28-9-5-2-6-10-28/h1-20,23-24H,21-22,25-26H2.
What are the key properties of 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole?
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole has a molecular weight of 682.74 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole is sourced from PubChem (CID 146164912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).