2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole

C39H23N5O — CID 90432030

IUPAC2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7c7nc8ccccc8n7c6c54)cc3)o2)cc1
InChIInChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)30-23-22-29-27-12-4-5-14-31(27)37-40-32-15-7-9-17-34(32)44(37)36(29)35(30)43/h1-23H
InChIKeyLQSWTXUNDJUVHZ-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.61
Rot. Bonds3

About 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 90432030) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole
PubChem CID90432030
Molecular FormulaC39H23N5O
Molecular Weight577.65 g/mol
Exact Mass577.19
IUPAC Name2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7c7nc8ccccc8n7c6c54)cc3)o2)cc1
InChIInChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)30-23-22-29-27-12-4-5-14-31(27)37-40-32-15-7-9-17-34(32)44(37)36(29)35(30)43/h1-23H
InChIKeyLQSWTXUNDJUVHZ-UHFFFAOYSA-N
XLogP9.61
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole (CID 90432030) is 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7c7nc8ccccc8n7c6c54)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is LQSWTXUNDJUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5O/c1-2-10-24(11-3-1)38-41-42-39(45-38)25-18-20-26(21-19-25)43-33-16-8-6-13-28(33)30-23-22-29-27-12-4-5-14-31(27)37-40-32-15-7-9-17-34(32)44(37)36(29)35(30)43/h1-23H.
What are the key properties of 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 577.65 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaen-27-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90432030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).