5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene

C46H37N3OS — CID 177271311

IUPAC5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc2c4cc(C(C)(C)C)cc5oc6ccc7scc(c7c6c54)n32)c1
InChIInChI=1S/C46H37N3OS/c1-45(2,3)30-20-28(19-29(21-30)34-22-27(17-18-47-34)26-11-8-7-9-12-26)32-13-10-14-35-43(32)48-44-33-23-31(46(4,5)6)24-38-40(33)42-37(50-38)15-16-39-41(42)36(25-51-39)49(35)44/h7-25H,1-6H3
InChIKeyDLVBUHSADAMMNY-UHFFFAOYSA-N
MW679.89 g/mol
LogP13.18
Rot. Bonds3

About 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene

5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene (PubChem CID 177271311) has the molecular formula C46H37N3OS and a molecular weight of 679.89 g/mol. Its IUPAC name is 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene.

Molecular Properties

Compound Name5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene
PubChem CID177271311
Molecular FormulaC46H37N3OS
Molecular Weight679.89 g/mol
Exact Mass679.27
IUPAC Name5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc2c4cc(C(C)(C)C)cc5oc6ccc7scc(c7c6c54)n32)c1
InChIInChI=1S/C46H37N3OS/c1-45(2,3)30-20-28(19-29(21-30)34-22-27(17-18-47-34)26-11-8-7-9-12-26)32-13-10-14-35-43(32)48-44-33-23-31(46(4,5)6)24-38-40(33)42-37(50-38)15-16-39-41(42)36(25-51-39)49(35)44/h7-25H,1-6H3
InChIKeyDLVBUHSADAMMNY-UHFFFAOYSA-N
XLogP13.18
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene with MolForge

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Related Compounds

5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-19,25-dioxa-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2,4,6,8,10,12,14,17,20(24),21-undecaen-6-ol
CID 177271294
5-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-20-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),21,23,25-tridecaen-28-ol;platinum
CID 177294262
3-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]dibenzofuran-2-ol
CID 162783614
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-16-oxa-3,6-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(24),2,4,7,9,11,13,15(23),17,19,21-undecaen-24-ol
CID 177294253
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153481572
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
10-[6-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-2-pyridinyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaen-9-ol
CID 177095634
4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593341
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153478510

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene?
The IUPAC name of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene (CID 177271311) is 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene.
What is the SMILES notation for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene?
The canonical SMILES for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc2c4cc(C(C)(C)C)cc5oc6ccc7scc(c7c6c54)n32)c1.
What is the InChIKey of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene?
The InChIKey is DLVBUHSADAMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3OS/c1-45(2,3)30-20-28(19-29(21-30)34-22-27(17-18-47-34)26-11-8-7-9-12-26)32-13-10-14-35-43(32)48-44-33-23-31(46(4,5)6)24-38-40(33)42-37(50-38)15-16-39-41(42)36(25-51-39)49(35)44/h7-25H,1-6H3.
What are the key properties of 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene?
5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene has a molecular weight of 679.89 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-11-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-25-oxa-19-thia-9,16-diazaheptacyclo[15.6.1.13,23.02,7.08,16.010,15.020,24]pentacosa-1(23),2(7),3,5,8,10,12,14,17,20(24),21-undecaene is sourced from PubChem (CID 177271311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).