5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione

C38H17F2NO2S2 — CID 176682141

IUPAC5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3sc4c(c5cccc6c(-c7ccccc7)cc7c8ccccc8n4c7c65)c3s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H17F2NO2S2/c39-28-16-25-26(17-29(28)40)36(43)27(35(25)42)13-19-14-31-37(44-19)33-22-11-6-10-21-23(18-7-2-1-3-8-18)15-24-20-9-4-5-12-30(20)41(38(33)45-31)34(24)32(21)22/h1-17H
InChIKeyFIIFCAMHKBBYEL-UHFFFAOYSA-N
MW621.69 g/mol
LogP10.67
Rot. Bonds2

About 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione

5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione (PubChem CID 176682141) has the molecular formula C38H17F2NO2S2 and a molecular weight of 621.69 g/mol. Its IUPAC name is 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione
PubChem CID176682141
Molecular FormulaC38H17F2NO2S2
Molecular Weight621.69 g/mol
Exact Mass621.07
IUPAC Name5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3sc4c(c5cccc6c(-c7ccccc7)cc7c8ccccc8n4c7c65)c3s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H17F2NO2S2/c39-28-16-25-26(17-29(28)40)36(43)27(35(25)42)13-19-14-31-37(44-19)33-22-11-6-10-21-23(18-7-2-1-3-8-18)15-24-20-9-4-5-12-30(20)41(38(33)45-31)34(24)32(21)22/h1-17H
InChIKeyFIIFCAMHKBBYEL-UHFFFAOYSA-N
XLogP10.67
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione with MolForge

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Related Compounds

(2E)-2-[[5-[3-[4-(N-[5-[(E)-(6-fluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]anilino)naphthalen-2-yl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]cyclopenta[b]quinoline-1,3-dione
CID 132156375
5,6-Difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 134507023
2-[(17-Fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione
CID 166677781
2-[[20-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]-14-heptadecan-9-yl-5,5,23,23-tetrakis(4-octylphenyl)-9,19-dithia-14-azaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 168128412
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-4,7-difluoroindene-1,3-dione
CID 172142540
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione
CID 172142566
(2Z)-2-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-5-fluoroindene-1,3-dione
CID 172142569
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-5,6-difluoroindene-1,3-dione
CID 172142616
5,6-Difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione
CID 176682313
2-[[2-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164947208
2-[[15-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164959932
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772527

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione (CID 176682141) is 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc3sc4c(c5cccc6c(-c7ccccc7)cc7c8ccccc8n4c7c65)c3s2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione?
The InChIKey is FIIFCAMHKBBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H17F2NO2S2/c39-28-16-25-26(17-29(28)40)36(43)27(35(25)42)13-19-14-31-37(44-19)33-22-11-6-10-21-23(18-7-2-1-3-8-18)15-24-20-9-4-5-12-30(20)41(38(33)45-31)34(24)32(21)22/h1-17H.
What are the key properties of 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione?
5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione has a molecular weight of 621.69 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 176682141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).