9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile

C36H22N2O4 — CID 164933324

IUPAC9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile
SMILESCOc1cc2cc(OC)cc3c2c(c1)c1c(C#N)cc2c(cc(C#N)c4c5cc(OC)cc6cc(OC)cc(c65)c24)c31
InChIInChI=1S/C36H22N2O4/c1-39-21-5-17-7-23(41-3)13-29-31(17)27(11-21)33-19(15-37)9-26-25(35(29)33)10-20(16-38)34-28-12-22(40-2)6-18-8-24(42-4)14-30(32(18)28)36(26)34/h5-14H,1-4H3
InChIKeyUETSRGRGTDEKJK-UHFFFAOYSA-N
MW546.58 g/mol
LogP8.41
Rot. Bonds4

About 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile

9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile (PubChem CID 164933324) has the molecular formula C36H22N2O4 and a molecular weight of 546.58 g/mol. Its IUPAC name is 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile.

Molecular Properties

Compound Name9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile
PubChem CID164933324
Molecular FormulaC36H22N2O4
Molecular Weight546.58 g/mol
Exact Mass546.16
IUPAC Name9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile
SMILESCOc1cc2cc(OC)cc3c2c(c1)c1c(C#N)cc2c(cc(C#N)c4c5cc(OC)cc6cc(OC)cc(c65)c24)c31
InChIInChI=1S/C36H22N2O4/c1-39-21-5-17-7-23(41-3)13-29-31(17)27(11-21)33-19(15-37)9-26-25(35(29)33)10-20(16-38)34-28-12-22(40-2)6-18-8-24(42-4)14-30(32(18)28)36(26)34/h5-14H,1-4H3
InChIKeyUETSRGRGTDEKJK-UHFFFAOYSA-N
XLogP8.41
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile?
The IUPAC name of 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile (CID 164933324) is 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile.
What is the SMILES notation for 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile?
The canonical SMILES for 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile is COc1cc2cc(OC)cc3c2c(c1)c1c(C#N)cc2c(cc(C#N)c4c5cc(OC)cc6cc(OC)cc(c65)c24)c31.
What is the InChIKey of 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile?
The InChIKey is UETSRGRGTDEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O4/c1-39-21-5-17-7-23(41-3)13-29-31(17)27(11-21)33-19(15-37)9-26-25(35(29)33)10-20(16-38)34-28-12-22(40-2)6-18-8-24(42-4)14-30(32(18)28)36(26)34/h5-14H,1-4H3.
What are the key properties of 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile?
9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile has a molecular weight of 546.58 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile is sourced from PubChem (CID 164933324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).