2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole

C44H33N3O — CID 89492500

IUPAC2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6nnc(-c7ccccc7)o6)cc4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C44H33N3O/c1-43(2)35-16-10-8-14-29(35)31-22-33-34-23-32-30-15-9-11-17-36(30)44(3,4)38(32)25-40(34)47(39(33)24-37(31)43)28-20-18-27(19-21-28)42-46-45-41(48-42)26-12-6-5-7-13-26/h5-25H,1-4H3
InChIKeyRQIPCNBZKQTZRC-UHFFFAOYSA-N
MW619.77 g/mol
LogP11.11
Rot. Bonds3

About 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 89492500) has the molecular formula C44H33N3O and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole
PubChem CID89492500
Molecular FormulaC44H33N3O
Molecular Weight619.77 g/mol
Exact Mass619.26
IUPAC Name2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6nnc(-c7ccccc7)o6)cc4)c3cc21)C(C)(C)c1ccccc1-5
InChIInChI=1S/C44H33N3O/c1-43(2)35-16-10-8-14-29(35)31-22-33-34-23-32-30-15-9-11-17-36(30)44(3,4)38(32)25-40(34)47(39(33)24-37(31)43)28-20-18-27(19-21-28)42-46-45-41(48-42)26-12-6-5-7-13-26/h5-25H,1-4H3
InChIKeyRQIPCNBZKQTZRC-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

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CID 142363377
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 166008017
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11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
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7,7-dimethyl-5-phenyl-2-(4-phenylnaphthalen-1-yl)indeno[2,1-b]carbazole
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7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
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2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
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N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 122527931

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole (CID 89492500) is 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6nnc(-c7ccccc7)o6)cc4)c3cc21)C(C)(C)c1ccccc1-5.
What is the InChIKey of 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is RQIPCNBZKQTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O/c1-43(2)35-16-10-8-14-29(35)31-22-33-34-23-32-30-15-9-11-17-36(30)44(3,4)38(32)25-40(34)47(39(33)24-37(31)43)28-20-18-27(19-21-28)42-46-45-41(48-42)26-12-6-5-7-13-26/h5-25H,1-4H3.
What are the key properties of 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 619.77 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 89492500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).