1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile

C37H24N4O4 — CID 102485472

IUPAC1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile
SMILESCC1(C)CC2(CC(C)(C)c3cc4c(cc32)Oc2c(C#N)ccc(C#N)c2O4)c2cc3c(cc21)Oc1c(C#N)ccc(C#N)c1O3
InChIInChI=1S/C37H24N4O4/c1-35(2)17-37(25-11-29-27(9-23(25)35)42-31-19(13-38)5-7-21(15-40)33(31)44-29)18-36(3,4)24-10-28-30(12-26(24)37)45-34-22(16-41)8-6-20(14-39)32(34)43-28/h5-12H,17-18H2,1-4H3
InChIKeyGILDGZJTNIKUMF-UHFFFAOYSA-N
MW588.62 g/mol
LogP8.62
Rot. Bonds

About 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile

1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile (PubChem CID 102485472) has the molecular formula C37H24N4O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile.

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile
PubChem CID102485472
Molecular FormulaC37H24N4O4
Molecular Weight588.62 g/mol
Exact Mass588.18
IUPAC Name1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile
SMILESCC1(C)CC2(CC(C)(C)c3cc4c(cc32)Oc2c(C#N)ccc(C#N)c2O4)c2cc3c(cc21)Oc1c(C#N)ccc(C#N)c1O3
InChIInChI=1S/C37H24N4O4/c1-35(2)17-37(25-11-29-27(9-23(25)35)42-31-19(13-38)5-7-21(15-40)33(31)44-29)18-36(3,4)24-10-28-30(12-26(24)37)45-34-22(16-41)8-6-20(14-39)32(34)43-28/h5-12H,17-18H2,1-4H3
InChIKeyGILDGZJTNIKUMF-UHFFFAOYSA-N
XLogP8.62
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile?
The IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile (CID 102485472) is 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile.
What is the SMILES notation for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile?
The canonical SMILES for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile is CC1(C)CC2(CC(C)(C)c3cc4c(cc32)Oc2c(C#N)ccc(C#N)c2O4)c2cc3c(cc21)Oc1c(C#N)ccc(C#N)c1O3.
What is the InChIKey of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile?
The InChIKey is GILDGZJTNIKUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4O4/c1-35(2)17-37(25-11-29-27(9-23(25)35)42-31-19(13-38)5-7-21(15-40)33(31)44-29)18-36(3,4)24-10-28-30(12-26(24)37)45-34-22(16-41)8-6-20(14-39)32(34)43-28/h5-12H,17-18H2,1-4H3.
What are the key properties of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile?
1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile has a molecular weight of 588.62 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-cyclopenta[i]oxanthrene]-6,6',9,9'-tetracarbonitrile is sourced from PubChem (CID 102485472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).