CID 164951360

C48H33F3O6S4 — CID 164951360

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1
InChIInChI=1S/C48H33F3O6S4/c1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55/h8-11,16-21H,2-7,12-15H2,1H3/b30-18-,31-19-
InChIKeyWNZPYGFPLRSVED-RLVGRCEOSA-N
MW891.05 g/mol
LogP13.46
Rot. Bonds2

About CID 164951360

CID 164951360 (PubChem CID 164951360) has the molecular formula C48H33F3O6S4 and a molecular weight of 891.05 g/mol.

Molecular Properties

Compound NameCID 164951360
PubChem CID164951360
Molecular FormulaC48H33F3O6S4
Molecular Weight891.05 g/mol
Exact Mass890.11
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1
InChIInChI=1S/C48H33F3O6S4/c1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55/h8-11,16-21H,2-7,12-15H2,1H3/b30-18-,31-19-
InChIKeyWNZPYGFPLRSVED-RLVGRCEOSA-N
XLogP13.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.05
LogP ≤ 513.46
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

(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-methylindene-1,2-dione
CID 164975349
(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-methylindene-1,2-dione
CID 165073492
(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
CID 164759666
2-[[18-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[18-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,2-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-6-methylindene-1,2-dione
CID 165102577
CID 165041209
CID 165041209
(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione
CID 164975181
CID 165013643
CID 165013643
(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
CID 165023495
(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 165059128
(3Z)-3-[[16-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,2-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 164948449
CID 164759348
CID 164759348
CID 165009334
CID 165009334

Frequently Asked Questions

What is the IUPAC name of CID 164951360?
The IUPAC name of CID 164951360 (CID 164951360) is not available.
What is the SMILES notation for CID 164951360?
The canonical SMILES for CID 164951360 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.
What is the InChIKey of CID 164951360?
The InChIKey is WNZPYGFPLRSVED-RLVGRCEOSA-N. The full InChI is InChI=1S/C48H33F3O6S4/c1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55/h8-11,16-21H,2-7,12-15H2,1H3/b30-18-,31-19-.
What are the key properties of CID 164951360?
CID 164951360 has a molecular weight of 891.05 g/mol, XLogP of 13.46, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164951360 is sourced from PubChem (CID 164951360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).