2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione

C40H24N2O4S2 — CID 164759436

IUPAC2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
SMILESO=c1c(=Nc2cc3cc4c(cc3s2)-c2cc3sc(N=c5c(=O)c6ccccc6c5=O)cc3cc2C42CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C40H24N2O4S2/c43-36-22-8-2-3-9-23(22)37(44)34(36)41-32-16-20-14-28-26(18-30(20)47-32)27-19-31-21(15-29(27)40(28)12-6-1-7-13-40)17-33(48-31)42-35-38(45)24-10-4-5-11-25(24)39(35)46/h2-5,8-11,14-19H,1,6-7,12-13H2
InChIKeyMFBZZMHLGHNDAR-UHFFFAOYSA-N
MW660.78 g/mol
LogP7.31
Rot. Bonds2

About 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione

2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione (PubChem CID 164759436) has the molecular formula C40H24N2O4S2 and a molecular weight of 660.78 g/mol. Its IUPAC name is 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione.

Molecular Properties

Compound Name2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
PubChem CID164759436
Molecular FormulaC40H24N2O4S2
Molecular Weight660.78 g/mol
Exact Mass660.12
IUPAC Name2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione
SMILESO=c1c(=Nc2cc3cc4c(cc3s2)-c2cc3sc(N=c5c(=O)c6ccccc6c5=O)cc3cc2C42CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C40H24N2O4S2/c43-36-22-8-2-3-9-23(22)37(44)34(36)41-32-16-20-14-28-26(18-30(20)47-32)27-19-31-21(15-29(27)40(28)12-6-1-7-13-40)17-33(48-31)42-35-38(45)24-10-4-5-11-25(24)39(35)46/h2-5,8-11,14-19H,1,6-7,12-13H2
InChIKeyMFBZZMHLGHNDAR-UHFFFAOYSA-N
XLogP7.31
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione with MolForge

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Related Compounds

CID 164759162
CID 164759162
CID 164759512
CID 164759512
N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide
CID 165108775
CID 164759220
CID 164759220
spiro[benzo[b]fluorene-11,1'-cyclopentane]
CID 59806759
CID 164759642
CID 164759642
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 164954170
2-N,5-N-diphenyl-2-N,5-N-bis(4-phenylphenyl)spiro[benzo[b]fluorene-11,1'-cyclopentane]-2,5-diamine
CID 138601412
5-bromospiro[benzo[c]fluorene-7,1'-cyclohexane]
CID 90277873
spiro[benzo[c]fluorene-7,1'-cyclopentane]
CID 59806731
4,4,5,5-tetramethyl-2-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 171832563

Frequently Asked Questions

What is the IUPAC name of 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione?
The IUPAC name of 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione (CID 164759436) is 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione.
What is the SMILES notation for 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione?
The canonical SMILES for 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione is O=c1c(=Nc2cc3cc4c(cc3s2)-c2cc3sc(N=c5c(=O)c6ccccc6c5=O)cc3cc2C42CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione?
The InChIKey is MFBZZMHLGHNDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O4S2/c43-36-22-8-2-3-9-23(22)37(44)34(36)41-32-16-20-14-28-26(18-30(20)47-32)27-19-31-21(15-29(27)40(28)12-6-1-7-13-40)17-33(48-31)42-35-38(45)24-10-4-5-11-25(24)39(35)46/h2-5,8-11,14-19H,1,6-7,12-13H2.
What are the key properties of 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione?
2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione has a molecular weight of 660.78 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[(1,3-dioxoinden-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]iminoindene-1,3-dione is sourced from PubChem (CID 164759436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).