3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile

C32H10N8 — CID 89057623

IUPAC3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile
SMILESN#Cc1cc2nc3c4cccc5c6nc7cc(C#N)c(C#N)cc7nc6c6cccc(c3nc2cc1C#N)c6c45
InChIInChI=1S/C32H10N8/c33-11-15-7-23-25(9-17(15)13-35)39-31-21-5-2-6-22-28(21)27-19(29(31)37-23)3-1-4-20(27)30-32(22)40-26-10-18(14-36)16(12-34)8-24(26)38-30/h1-10H
InChIKeyMOJCVECQCHWIHR-UHFFFAOYSA-N
MW506.49 g/mol
LogP6.26
Rot. Bonds

About 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile

3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile (PubChem CID 89057623) has the molecular formula C32H10N8 and a molecular weight of 506.49 g/mol. Its IUPAC name is 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile.

Molecular Properties

Compound Name3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile
PubChem CID89057623
Molecular FormulaC32H10N8
Molecular Weight506.49 g/mol
Exact Mass506.10
IUPAC Name3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile
SMILESN#Cc1cc2nc3c4cccc5c6nc7cc(C#N)c(C#N)cc7nc6c6cccc(c3nc2cc1C#N)c6c45
InChIInChI=1S/C32H10N8/c33-11-15-7-23-25(9-17(15)13-35)39-31-21-5-2-6-22-28(21)27-19(29(31)37-23)3-1-4-20(27)30-32(22)40-26-10-18(14-36)16(12-34)8-24(26)38-30/h1-10H
InChIKeyMOJCVECQCHWIHR-UHFFFAOYSA-N
XLogP6.26
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile?
The IUPAC name of 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile (CID 89057623) is 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile.
What is the SMILES notation for 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile?
The canonical SMILES for 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile is N#Cc1cc2nc3c4cccc5c6nc7cc(C#N)c(C#N)cc7nc6c6cccc(c3nc2cc1C#N)c6c45.
What is the InChIKey of 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile?
The InChIKey is MOJCVECQCHWIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10N8/c33-11-15-7-23-25(9-17(15)13-35)39-31-21-5-2-6-22-28(21)27-19(29(31)37-23)3-1-4-20(27)30-32(22)40-26-10-18(14-36)16(12-34)8-24(26)38-30/h1-10H.
What are the key properties of 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile?
3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile has a molecular weight of 506.49 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile is sourced from PubChem (CID 89057623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).