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6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole

C35H21N3O — CID 118502081

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5n(-c5ccc6ncoc6c5)c4c32)cc1
InChIInChI=1S/C35H21N3O/c1-2-10-22(11-3-1)37-29-16-8-6-14-26(29)32-24-12-4-5-13-25(24)33-27-15-7-9-17-30(27)38(35(33)34(32)37)23-18-19-28-31(20-23)39-21-36-28/h1-21H
InChIKeyCMYGDAAEVMZONR-UHFFFAOYSA-N
MW499.57 g/mol
LogP9.18
Rot. Bonds2

About 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole

6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole (PubChem CID 118502081) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole
PubChem CID118502081
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5n(-c5ccc6ncoc6c5)c4c32)cc1
InChIInChI=1S/C35H21N3O/c1-2-10-22(11-3-1)37-29-16-8-6-14-26(29)32-24-12-4-5-13-25(24)33-27-15-7-9-17-30(27)38(35(33)34(32)37)23-18-19-28-31(20-23)39-21-36-28/h1-21H
InChIKeyCMYGDAAEVMZONR-UHFFFAOYSA-N
XLogP9.18
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole?
The IUPAC name of 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole (CID 118502081) is 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5n(-c5ccc6ncoc6c5)c4c32)cc1.
What is the InChIKey of 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole?
The InChIKey is CMYGDAAEVMZONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-10-22(11-3-1)37-29-16-8-6-14-26(29)32-24-12-4-5-13-25(24)33-27-15-7-9-17-30(27)38(35(33)34(32)37)23-18-19-28-31(20-23)39-21-36-28/h1-21H.
What are the key properties of 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole?
6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole has a molecular weight of 499.57 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 118502081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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