2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene

C19H12N2 — CID 158524296

IUPAC2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene
SMILESc1ccc2c(c1)Cc1nc3ccccc3c3ccnc-2c13
InChIInChI=1S/C19H12N2/c1-2-6-13-12(5-1)11-17-18-15(9-10-20-19(13)18)14-7-3-4-8-16(14)21-17/h1-10H,11H2
InChIKeyDBDXGGSYIVNFBE-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.35
Rot. Bonds

About 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene

2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene (PubChem CID 158524296) has the molecular formula C19H12N2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene.

Molecular Properties

Compound Name2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene
PubChem CID158524296
Molecular FormulaC19H12N2
Molecular Weight268.32 g/mol
Exact Mass268.10
IUPAC Name2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene
SMILESc1ccc2c(c1)Cc1nc3ccccc3c3ccnc-2c13
InChIInChI=1S/C19H12N2/c1-2-6-13-12(5-1)11-17-18-15(9-10-20-19(13)18)14-7-3-4-8-16(14)21-17/h1-10H,11H2
InChIKeyDBDXGGSYIVNFBE-UHFFFAOYSA-N
XLogP4.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,10-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
CID 158524295
11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
CID 166806392
10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 23245300
16-fluoro-2,10-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaene
CID 160703384
4-chloro-5-phenylbenzo[c][2,7]naphthyridine
CID 10446974
2,12,17-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 122207278
3-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734684
2-fluoranthen-3-yl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 134604638
12-amino-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
CID 10944751
2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 142370240
4-azatricyclo[5.4.0.03,8]undeca-1(7),3,5,8,10-pentaene
CID 45079891
5-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734685

Frequently Asked Questions

What is the IUPAC name of 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene?
The IUPAC name of 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene (CID 158524296) is 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene.
What is the SMILES notation for 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene?
The canonical SMILES for 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene is c1ccc2c(c1)Cc1nc3ccccc3c3ccnc-2c13.
What is the InChIKey of 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene?
The InChIKey is DBDXGGSYIVNFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2/c1-2-6-13-12(5-1)11-17-18-15(9-10-20-19(13)18)14-7-3-4-8-16(14)21-17/h1-10H,11H2.
What are the key properties of 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene?
2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene has a molecular weight of 268.32 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaene is sourced from PubChem (CID 158524296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).