2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole

C39H23N5O — CID 90432463

IUPAC2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6c6nc7ccccc7n6c45)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)43-32-16-8-6-14-30(32)35-34(43)23-22-28-27-12-4-5-13-29(27)37-40-31-15-7-9-17-33(31)44(37)36(28)35/h1-23H
InChIKeyXBRGOQGVWVQSPI-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.61
Rot. Bonds3

About 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 90432463) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole
PubChem CID90432463
Molecular FormulaC39H23N5O
Molecular Weight577.65 g/mol
Exact Mass577.19
IUPAC Name2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6c6nc7ccccc7n6c45)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)43-32-16-8-6-14-30(32)35-34(43)23-22-28-27-12-4-5-13-29(27)37-40-31-15-7-9-17-33(31)44(37)36(28)35/h1-23H
InChIKeyXBRGOQGVWVQSPI-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-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-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-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole (CID 90432463) is 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5c4ccc4c6ccccc6c6nc7ccccc7n6c45)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is XBRGOQGVWVQSPI-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)43-32-16-8-6-14-30(32)35-34(43)23-22-28-27-12-4-5-13-29(27)37-40-31-15-7-9-17-33(31)44(37)36(28)35/h1-23H.
What are the key properties of 2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-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-(2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaen-21-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90432463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).