4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C42H34N8O4S2 — CID 102155822

IUPAC4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC(C)(C)c1ccc(Oc2nc3c(sc4nccnc43)c(=O)n2-c2ccc(-n3c(Oc4ccc(C(C)(C)C)cc4)nc4c(sc5nccnc54)c3=O)cc2)cc1
InChIInChI=1S/C42H34N8O4S2/c1-41(2,3)23-7-15-27(16-8-23)53-39-47-29-31-35(45-21-19-43-31)55-33(29)37(51)49(39)25-11-13-26(14-12-25)50-38(52)34-30(32-36(56-34)46-22-20-44-32)48-40(50)54-28-17-9-24(10-18-28)42(4,5)6/h7-22H,1-6H3
InChIKeyBJNOYCHMUVWEFH-UHFFFAOYSA-N
MW778.92 g/mol
LogP9.27
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 102155822) has the molecular formula C42H34N8O4S2 and a molecular weight of 778.92 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID102155822
Molecular FormulaC42H34N8O4S2
Molecular Weight778.92 g/mol
Exact Mass778.21
IUPAC Name4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCC(C)(C)c1ccc(Oc2nc3c(sc4nccnc43)c(=O)n2-c2ccc(-n3c(Oc4ccc(C(C)(C)C)cc4)nc4c(sc5nccnc54)c3=O)cc2)cc1
InChIInChI=1S/C42H34N8O4S2/c1-41(2,3)23-7-15-27(16-8-23)53-39-47-29-31-35(45-21-19-43-31)55-33(29)37(51)49(39)25-11-13-26(14-12-25)50-38(52)34-30(32-36(56-34)46-22-20-44-32)48-40(50)54-28-17-9-24(10-18-28)42(4,5)6/h7-22H,1-6H3
InChIKeyBJNOYCHMUVWEFH-UHFFFAOYSA-N
XLogP9.27
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155824
4-ethoxy-5-[3-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155835
14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 24796220
5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844996
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
4-(4-tert-butylphenoxy)-2-chloropyrimidine
CID 55065851
3-(4-fluorophenyl)-2-(2-methoxyphenoxy)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 24959370
2-(4-tert-butylphenoxy)-5-fluoropyrimidine
CID 69192673
4-ethyl-13-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 71191084
13-(dimethylamino)-5-(4-ethylphenyl)-4-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11501465
methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 61057856
4-(4-tert-butylphenoxy)-2-chloropyridine
CID 63777784

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 102155822) is 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CC(C)(C)c1ccc(Oc2nc3c(sc4nccnc43)c(=O)n2-c2ccc(-n3c(Oc4ccc(C(C)(C)C)cc4)nc4c(sc5nccnc54)c3=O)cc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is BJNOYCHMUVWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N8O4S2/c1-41(2,3)23-7-15-27(16-8-23)53-39-47-29-31-35(45-21-19-43-31)55-33(29)37(51)49(39)25-11-13-26(14-12-25)50-38(52)34-30(32-36(56-34)46-22-20-44-32)48-40(50)54-28-17-9-24(10-18-28)42(4,5)6/h7-22H,1-6H3.
What are the key properties of 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 778.92 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 102155822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).