2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole

C54H30N8O2 — CID 89308912

IUPAC2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C54H30N8O2/c1-3-9-31(10-4-1)51-57-59-53(63-51)33-15-21-37(22-16-33)61-41-13-7-27-55-49(41)47-39-25-20-36-30-44-48(40-26-19-35(29-43(47)61)45(39)46(36)40)50-42(14-8-28-56-50)62(44)38-23-17-34(18-24-38)54-60-58-52(64-54)32-11-5-2-6-12-32/h1-30H
InChIKeyOYYHSGHDTWAZIB-UHFFFAOYSA-N
MW822.89 g/mol
LogP13.00
Rot. Bonds6

About 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 89308912) has the molecular formula C54H30N8O2 and a molecular weight of 822.89 g/mol. Its IUPAC name is 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole
PubChem CID89308912
Molecular FormulaC54H30N8O2
Molecular Weight822.89 g/mol
Exact Mass822.25
IUPAC Name2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C54H30N8O2/c1-3-9-31(10-4-1)51-57-59-53(63-51)33-15-21-37(22-16-33)61-41-13-7-27-55-49(41)47-39-25-20-36-30-44-48(40-26-19-35(29-43(47)61)45(39)46(36)40)50-42(14-8-28-56-50)62(44)38-23-17-34(18-24-38)54-60-58-52(64-54)32-11-5-2-6-12-32/h1-30H
InChIKeyOYYHSGHDTWAZIB-UHFFFAOYSA-N
XLogP13.00
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-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-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole (CID 89308912) is 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is OYYHSGHDTWAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N8O2/c1-3-9-31(10-4-1)51-57-59-53(63-51)33-15-21-37(22-16-33)61-41-13-7-27-55-49(41)47-39-25-20-36-30-44-48(40-26-19-35(29-43(47)61)45(39)46(36)40)50-42(14-8-28-56-50)62(44)38-23-17-34(18-24-38)54-60-58-52(64-54)32-11-5-2-6-12-32/h1-30H.
What are the key properties of 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 822.89 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[23-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 89308912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).