7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione

C50H42N2O4S4 — CID 132511783

IUPAC7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc3cc4c(cc3cc2C1=O)SC(=C1Sc2cc3cc5c(cc3cc2S1)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O)S4
InChIInChI=1S/C50H42N2O4S4/c1-23(2)31-11-9-12-32(24(3)4)43(31)51-45(53)35-15-27-19-39-40(20-28(27)16-36(35)46(51)54)58-49(57-39)50-59-41-21-29-17-37-38(18-30(29)22-42(41)60-50)48(56)52(47(37)55)44-33(25(5)6)13-10-14-34(44)26(7)8/h9-26H,1-8H3
InChIKeyFHVNBKMIASIYKC-UHFFFAOYSA-N
MW863.16 g/mol
LogP14.31
Rot. Bonds6

About 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione

7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione (PubChem CID 132511783) has the molecular formula C50H42N2O4S4 and a molecular weight of 863.16 g/mol. Its IUPAC name is 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione.

Molecular Properties

Compound Name7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione
PubChem CID132511783
Molecular FormulaC50H42N2O4S4
Molecular Weight863.16 g/mol
Exact Mass862.20
IUPAC Name7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc3cc4c(cc3cc2C1=O)SC(=C1Sc2cc3cc5c(cc3cc2S1)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O)S4
InChIInChI=1S/C50H42N2O4S4/c1-23(2)31-11-9-12-32(24(3)4)43(31)51-45(53)35-15-27-19-39-40(20-28(27)16-36(35)46(51)54)58-49(57-39)50-59-41-21-29-17-37-38(18-30(29)22-42(41)60-50)48(56)52(47(37)55)44-33(25(5)6)13-10-14-34(44)26(7)8/h9-26H,1-8H3
InChIKeyFHVNBKMIASIYKC-UHFFFAOYSA-N
XLogP14.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.16
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione with MolForge

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Related Compounds

24,51-bis[2,6-di(propan-2-yl)phenyl]-24,51-diazapentadecacyclo[45.7.1.12,6.15,9.110,14.113,17.118,22.120,28.129,33.132,36.137,41.140,44.145,49.021,26.048,53]hexahexaconta-1(55),2(66),3,5,7,9(65),10(64),11,13,15,17(63),18,20(61),21(26),22(62),27,29(60),30,32,34,36(59),37(58),38,40,42,44(57),45(56),46,48,53-triacontaene-23,25,50,52-tetrone
CID 102097921
2-[2,6-di(propan-2-yl)phenyl]-5-fluoroisoindole-1,3-dione
CID 14071293
2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
CID 121248016
5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121247998
2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 23652064
2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
CID 147043268
6,13-bis[2,6-di(propan-2-yl)phenyl]-2,9-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone;6,13-bis[2,6-di(propan-2-yl)phenyl]-2,3,9,10-tetrafluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 158958712
azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
CID 173421133
7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
CID 118893722
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
11,14-dichloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101491453
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 135251979

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione?
The IUPAC name of 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione (CID 132511783) is 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione.
What is the SMILES notation for 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione?
The canonical SMILES for 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc3cc4c(cc3cc2C1=O)SC(=C1Sc2cc3cc5c(cc3cc2S1)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O)S4.
What is the InChIKey of 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione?
The InChIKey is FHVNBKMIASIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N2O4S4/c1-23(2)31-11-9-12-32(24(3)4)43(31)51-45(53)35-15-27-19-39-40(20-28(27)16-36(35)46(51)54)58-49(57-39)50-59-41-21-29-17-37-38(18-30(29)22-42(41)60-50)48(56)52(47(37)55)44-33(25(5)6)13-10-14-34(44)26(7)8/h9-26H,1-8H3.
What are the key properties of 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione?
7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione has a molecular weight of 863.16 g/mol, XLogP of 14.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione is sourced from PubChem (CID 132511783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).