CID 164759314

C50H28F4N6O4S2 — CID 164759314

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C50H28F4N6O4S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-35-,42-36+
InChIKeyCBXIMWVQQKYSGE-UVORIZHWSA-N
MW916.94 g/mol
LogP12.46
Rot. Bonds2

About CID 164759314

CID 164759314 (PubChem CID 164759314) has the molecular formula C50H28F4N6O4S2 and a molecular weight of 916.94 g/mol.

Molecular Properties

Compound NameCID 164759314
PubChem CID164759314
Molecular FormulaC50H28F4N6O4S2
Molecular Weight916.94 g/mol
Exact Mass916.15
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C50H28F4N6O4S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-35-,42-36+
InChIKeyCBXIMWVQQKYSGE-UVORIZHWSA-N
XLogP12.46
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.94
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164758962
CID 164758962
CID 164759118
CID 164759118
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 164759351
CID 164759351
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 164759641
CID 164759641
CID 164759643
CID 164759643

Frequently Asked Questions

What is the IUPAC name of CID 164759314?
The IUPAC name of CID 164759314 (CID 164759314) is not available.
What is the SMILES notation for CID 164759314?
The canonical SMILES for CID 164759314 is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of CID 164759314?
The InChIKey is CBXIMWVQQKYSGE-UVORIZHWSA-N. The full InChI is InChI=1S/C50H28F4N6O4S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62/h13-20H,3-12H2/b29-19-,30-20-,41-35-,42-36+.
What are the key properties of CID 164759314?
CID 164759314 has a molecular weight of 916.94 g/mol, XLogP of 12.46, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759314 is sourced from PubChem (CID 164759314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).