pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile

C28H8N6 — CID 139436174

IUPACpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1c(C#N)c(C#N)c(C#N)c(C#N)c21
InChIInChI=1S/C28H8N6/c29-9-16-7-20-21(8-17(16)10-30)28-25(14-34)23(12-32)22(11-31)24(13-33)27(28)19-6-5-15-3-1-2-4-18(15)26(19)20/h1-8H
InChIKeyPTGUXQVVPKYPNW-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.53
Rot. Bonds

About pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile

pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile (PubChem CID 139436174) has the molecular formula C28H8N6 and a molecular weight of 428.41 g/mol. Its IUPAC name is pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile.

Molecular Properties

Compound Namepentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
PubChem CID139436174
Molecular FormulaC28H8N6
Molecular Weight428.41 g/mol
Exact Mass428.08
IUPAC Namepentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
SMILESN#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1c(C#N)c(C#N)c(C#N)c(C#N)c21
InChIInChI=1S/C28H8N6/c29-9-16-7-20-21(8-17(16)10-30)28-25(14-34)23(12-32)22(11-31)24(13-33)27(28)19-6-5-15-3-1-2-4-18(15)26(19)20/h1-8H
InChIKeyPTGUXQVVPKYPNW-UHFFFAOYSA-N
XLogP5.53
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile?
The IUPAC name of pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile (CID 139436174) is pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile.
What is the SMILES notation for pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile?
The canonical SMILES for pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile is N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1c(C#N)c(C#N)c(C#N)c(C#N)c21.
What is the InChIKey of pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile?
The InChIKey is PTGUXQVVPKYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8N6/c29-9-16-7-20-21(8-17(16)10-30)28-25(14-34)23(12-32)22(11-31)24(13-33)27(28)19-6-5-15-3-1-2-4-18(15)26(19)20/h1-8H.
What are the key properties of pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile?
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile has a molecular weight of 428.41 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile is sourced from PubChem (CID 139436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).