5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene

C18H14N2 — CID 54134698

IUPAC5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene
SMILESc1ccc2c(c1)ccc1cc3c4c([nH]c3cc12)CCN4
InChIInChI=1S/C18H14N2/c1-2-4-13-11(3-1)5-6-12-9-15-17(10-14(12)13)20-16-7-8-19-18(15)16/h1-6,9-10,19-20H,7-8H2
InChIKeyNWVUBXGNCBSOPZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.44
Rot. Bonds

About 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene

5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene (PubChem CID 54134698) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene.

Molecular Properties

Compound Name5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene
PubChem CID54134698
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene
SMILESc1ccc2c(c1)ccc1cc3c4c([nH]c3cc12)CCN4
InChIInChI=1S/C18H14N2/c1-2-4-13-11(3-1)5-6-12-9-15-17(10-14(12)13)20-16-7-8-19-18(15)16/h1-6,9-10,19-20H,7-8H2
InChIKeyNWVUBXGNCBSOPZ-UHFFFAOYSA-N
XLogP4.44
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 5889
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CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
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CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
benzo[a]anthracene;hydrobromide
CID 159787028
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
benzo[a]anthracene;formonitrile
CID 155409375
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole
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Frequently Asked Questions

What is the IUPAC name of 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene?
The IUPAC name of 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene (CID 54134698) is 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene.
What is the SMILES notation for 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene?
The canonical SMILES for 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene is c1ccc2c(c1)ccc1cc3c4c([nH]c3cc12)CCN4.
What is the InChIKey of 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene?
The InChIKey is NWVUBXGNCBSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-2-4-13-11(3-1)5-6-12-9-15-17(10-14(12)13)20-16-7-8-19-18(15)16/h1-6,9-10,19-20H,7-8H2.
What are the key properties of 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene?
5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene has a molecular weight of 258.32 g/mol, XLogP of 4.44, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene is sourced from PubChem (CID 54134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).