23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile

C30H6N12 — CID 58084878

IUPAC23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4cccc5c4c(c4cccc6c7nc8nc(C#N)c(C#N)nc8nc7c5c64)c3nc2nc1[N+]#[C-]
InChIInChI=1S/C30H6N12/c1-33-25-26(34-2)42-30-29(41-25)38-22-14-8-4-5-11-18(14)20(24(22)40-30)12-6-3-7-13-17(12)19(11)23-21(13)37-27-28(39-23)36-16(10-32)15(9-31)35-27/h3-8H
InChIKeyBRISTNIUUKCHOY-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.79
Rot. Bonds

About 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile

23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile (PubChem CID 58084878) has the molecular formula C30H6N12 and a molecular weight of 534.46 g/mol. Its IUPAC name is 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile.

Molecular Properties

Compound Name23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
PubChem CID58084878
Molecular FormulaC30H6N12
Molecular Weight534.46 g/mol
Exact Mass534.08
IUPAC Name23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4cccc5c4c(c4cccc6c7nc8nc(C#N)c(C#N)nc8nc7c5c64)c3nc2nc1[N+]#[C-]
InChIInChI=1S/C30H6N12/c1-33-25-26(34-2)42-30-29(41-25)38-22-14-8-4-5-11-18(14)20(24(22)40-30)12-6-3-7-13-17(12)19(11)23-21(13)37-27-28(39-23)36-16(10-32)15(9-31)35-27/h3-8H
InChIKeyBRISTNIUUKCHOY-UHFFFAOYSA-N
XLogP5.79
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The IUPAC name of 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile (CID 58084878) is 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile.
What is the SMILES notation for 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The canonical SMILES for 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile is [C-]#[N+]c1nc2nc3c4cccc5c4c(c4cccc6c7nc8nc(C#N)c(C#N)nc8nc7c5c64)c3nc2nc1[N+]#[C-].
What is the InChIKey of 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The InChIKey is BRISTNIUUKCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6N12/c1-33-25-26(34-2)42-30-29(41-25)38-22-14-8-4-5-11-18(14)20(24(22)40-30)12-6-3-7-13-17(12)19(11)23-21(13)37-27-28(39-23)36-16(10-32)15(9-31)35-27/h3-8H.
What are the key properties of 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile has a molecular weight of 534.46 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile is sourced from PubChem (CID 58084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).