(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal

C49H47F3N2O4S3 — CID 167059586

IUPAC(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5ccc(F)cc5C)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C49H47F3N2O4S3/c1-6-10-12-27(8-3)23-53-39-19-31(17-29(25-55)43(56)33-15-14-30(50)16-26(33)5)59-46(39)48-41(53)42-49(61-48)47-40(54(42)24-28(9-4)13-11-7-2)20-32(60-47)18-36-44(57)34-21-37(51)38(52)22-35(34)45(36)58/h14-22,25,27-28H,6-13,23-24H2,1-5H3/b29-17-
InChIKeyHWWLOLNNIRJXGT-RHANQZHGSA-N
MW881.12 g/mol
LogP14.17
Rot. Bonds17

About (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal

(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal (PubChem CID 167059586) has the molecular formula C49H47F3N2O4S3 and a molecular weight of 881.12 g/mol. Its IUPAC name is (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
PubChem CID167059586
Molecular FormulaC49H47F3N2O4S3
Molecular Weight881.12 g/mol
Exact Mass880.27
IUPAC Name(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5ccc(F)cc5C)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C49H47F3N2O4S3/c1-6-10-12-27(8-3)23-53-39-19-31(17-29(25-55)43(56)33-15-14-30(50)16-26(33)5)59-46(39)48-41(53)42-49(61-48)47-40(54(42)24-28(9-4)13-11-7-2)20-32(60-47)18-36-44(57)34-21-37(51)38(52)22-35(34)45(36)58/h14-22,25,27-28H,6-13,23-24H2,1-5H3/b29-17-
InChIKeyHWWLOLNNIRJXGT-RHANQZHGSA-N
XLogP14.17
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.12
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The IUPAC name of (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal (CID 167059586) is (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal.
What is the SMILES notation for (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The canonical SMILES for (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal is CCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C(/C=O)C(=O)c5ccc(F)cc5C)cc4n(CC(CC)CCCC)c3c21.
What is the InChIKey of (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
The InChIKey is HWWLOLNNIRJXGT-RHANQZHGSA-N. The full InChI is InChI=1S/C49H47F3N2O4S3/c1-6-10-12-27(8-3)23-53-39-19-31(17-29(25-55)43(56)33-15-14-30(50)16-26(33)5)59-46(39)48-41(53)42-49(61-48)47-40(54(42)24-28(9-4)13-11-7-2)20-32(60-47)18-36-44(57)34-21-37(51)38(52)22-35(34)45(36)58/h14-22,25,27-28H,6-13,23-24H2,1-5H3/b29-17-.
What are the key properties of (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal?
(Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal has a molecular weight of 881.12 g/mol, XLogP of 14.17, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2-(4-fluoro-2-methylbenzoyl)prop-2-enal is sourced from PubChem (CID 167059586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).