2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone

C20N2O12 — CID 170037490

IUPAC2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone
SMILESO=c1c(=O)c(=O)c2c(=O)c3nc4c(=O)c5c(=O)c(=O)c(=O)c(=O)c5c(=O)c4nc3c(=O)c2c1=O
InChIInChI=1S/C20N2O12/c23-9-1-2(14(28)18(32)17(31)13(1)27)10(24)6-5(9)21-7-8(22-6)12(26)4-3(11(7)25)15(29)19(33)20(34)16(4)30
InChIKeyNZWQNDAZXISNPX-UHFFFAOYSA-N
MW460.22 g/mol
LogP-5.96
Rot. Bonds

About 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone

2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone (PubChem CID 170037490) has the molecular formula C20N2O12 and a molecular weight of 460.22 g/mol. Its IUPAC name is 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone.

Molecular Properties

Compound Name2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone
PubChem CID170037490
Molecular FormulaC20N2O12
Molecular Weight460.22 g/mol
Exact Mass459.95
IUPAC Name2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone
SMILESO=c1c(=O)c(=O)c2c(=O)c3nc4c(=O)c5c(=O)c(=O)c(=O)c(=O)c5c(=O)c4nc3c(=O)c2c1=O
InChIInChI=1S/C20N2O12/c23-9-1-2(14(28)18(32)17(31)13(1)27)10(24)6-5(9)21-7-8(22-6)12(26)4-3(11(7)25)15(29)19(33)20(34)16(4)30
InChIKeyNZWQNDAZXISNPX-UHFFFAOYSA-N
XLogP-5.96
TPSA230.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 5-5.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone?
The IUPAC name of 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone (CID 170037490) is 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone.
What is the SMILES notation for 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone?
The canonical SMILES for 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone is O=c1c(=O)c(=O)c2c(=O)c3nc4c(=O)c5c(=O)c(=O)c(=O)c(=O)c5c(=O)c4nc3c(=O)c2c1=O.
What is the InChIKey of 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone?
The InChIKey is NZWQNDAZXISNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20N2O12/c23-9-1-2(14(28)18(32)17(31)13(1)27)10(24)6-5(9)21-7-8(22-6)12(26)4-3(11(7)25)15(29)19(33)20(34)16(4)30.
What are the key properties of 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone?
2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone has a molecular weight of 460.22 g/mol, XLogP of -5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),13,16(21)-pentaene-4,6,7,8,9,11,15,17,18,19,20,22-dodecone is sourced from PubChem (CID 170037490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).