CID 164759438

C48H32F4N2O6S2 — CID 164759438

IUPAC—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C48H32F4N2O6S2/c49-23-15-25-27(39(55)41(57)37(25)31(51)17-23)19-35-53-45-43(61-35)29-11-22-14-34-30(12-21(22)13-33(29)59-47(45)7-3-1-4-8-47)44-46(48(60-34)9-5-2-6-10-48)54-36(62-44)20-28-26-16-24(50)18-32(52)38(26)42(58)40(28)56/h11-22H,1-10H2/b27-19-,28-20-
InChIKeyOHZWYTDPNIOLMU-RSSRHXQMSA-N
MW872.92 g/mol
LogP10.64
Rot. Bonds2

About CID 164759438

CID 164759438 (PubChem CID 164759438) has the molecular formula C48H32F4N2O6S2 and a molecular weight of 872.92 g/mol.

Molecular Properties

Compound NameCID 164759438
PubChem CID164759438
Molecular FormulaC48H32F4N2O6S2
Molecular Weight872.92 g/mol
Exact Mass872.16
IUPAC Name—
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C48H32F4N2O6S2/c49-23-15-25-27(39(55)41(57)37(25)31(51)17-23)19-35-53-45-43(61-35)29-11-22-14-34-30(12-21(22)13-33(29)59-47(45)7-3-1-4-8-47)44-46(48(60-34)9-5-2-6-10-48)54-36(62-44)20-28-26-16-24(50)18-32(52)38(26)42(58)40(28)56/h11-22H,1-10H2/b27-19-,28-20-
InChIKeyOHZWYTDPNIOLMU-RSSRHXQMSA-N
XLogP10.64
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.92
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164758962
CID 164758962
2-[[4-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164759316
CID 164759437
CID 164759437
CID 164759441
CID 164759441
CID 164759467
CID 164759467
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759483
2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 164759495
(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 164759505
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164759528
CID 164759644
CID 164759644
CID 164759710
CID 164759710
CID 164759781
CID 164759781

Frequently Asked Questions

What is the IUPAC name of CID 164759438?
The IUPAC name of CID 164759438 (CID 164759438) is not available.
What is the SMILES notation for CID 164759438?
The canonical SMILES for CID 164759438 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1.
What is the InChIKey of CID 164759438?
The InChIKey is OHZWYTDPNIOLMU-RSSRHXQMSA-N. The full InChI is InChI=1S/C48H32F4N2O6S2/c49-23-15-25-27(39(55)41(57)37(25)31(51)17-23)19-35-53-45-43(61-35)29-11-22-14-34-30(12-21(22)13-33(29)59-47(45)7-3-1-4-8-47)44-46(48(60-34)9-5-2-6-10-48)54-36(62-44)20-28-26-16-24(50)18-32(52)38(26)42(58)40(28)56/h11-22H,1-10H2/b27-19-,28-20-.
What are the key properties of CID 164759438?
CID 164759438 has a molecular weight of 872.92 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759438 is sourced from PubChem (CID 164759438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).