benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

C46H19F4NO6S3 — CID 167051371

IUPACbenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESO=C1C(=Cc2cc3c(s2)c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2n3C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C46H19F4NO6S3/c47-32-10-20-6-26-27(7-21(20)11-33(32)48)40(53)30(39(26)52)14-24-16-36-43(58-24)45-38(51(36)46(56)57-18-19-4-2-1-3-5-19)44-37(60-45)17-25(59-44)15-31-41(54)28-8-22-12-34(49)35(50)13-23(22)9-29(28)42(31)55/h1-17H,18H2
InChIKeyYWLPGWWHEYHMIH-UHFFFAOYSA-N
MW853.85 g/mol
LogP12.11
Rot. Bonds4

About benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate

benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (PubChem CID 167051371) has the molecular formula C46H19F4NO6S3 and a molecular weight of 853.85 g/mol. Its IUPAC name is benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.

Molecular Properties

Compound Namebenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
PubChem CID167051371
Molecular FormulaC46H19F4NO6S3
Molecular Weight853.85 g/mol
Exact Mass853.03
IUPAC Namebenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
SMILESO=C1C(=Cc2cc3c(s2)c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2n3C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C46H19F4NO6S3/c47-32-10-20-6-26-27(7-21(20)11-33(32)48)40(53)30(39(26)52)14-24-16-36-43(58-24)45-38(51(36)46(56)57-18-19-4-2-1-3-5-19)44-37(60-45)17-25(59-44)15-31-41(54)28-8-22-12-34(49)35(50)13-23(22)9-29(28)42(31)55/h1-17H,18H2
InChIKeyYWLPGWWHEYHMIH-UHFFFAOYSA-N
XLogP12.11
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.85
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The IUPAC name of benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate (CID 167051371) is benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate.
What is the SMILES notation for benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The canonical SMILES for benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is O=C1C(=Cc2cc3c(s2)c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2n3C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
The InChIKey is YWLPGWWHEYHMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H19F4NO6S3/c47-32-10-20-6-26-27(7-21(20)11-33(32)48)40(53)30(39(26)52)14-24-16-36-43(58-24)45-38(51(36)46(56)57-18-19-4-2-1-3-5-19)44-37(60-45)17-25(59-44)15-31-41(54)28-8-22-12-34(49)35(50)13-23(22)9-29(28)42(31)55/h1-17H,18H2.
What are the key properties of benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate?
benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate has a molecular weight of 853.85 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate is sourced from PubChem (CID 167051371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).