17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene

C16H10N4 — CID 139246470

IUPAC17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene
SMILESC1=Cc2nc1c1nc(c3ccc([nH]3)c3ccc2[nH]3)C=C1
InChIInChI=1S/C16H10N4/c1-2-10-12-5-6-15(19-12)16-8-7-14(20-16)13-4-3-11(18-13)9(1)17-10/h1-8,17-18H/b11-9+,12-10+,14-13+,16-15+
InChIKeyFHOBDRZQZPKKFU-VGAZDAKZSA-N
MW258.28 g/mol
LogP3.53
Rot. Bonds

About 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene

17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene (PubChem CID 139246470) has the molecular formula C16H10N4 and a molecular weight of 258.28 g/mol. Its IUPAC name is 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene.

Molecular Properties

Compound Name17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene
PubChem CID139246470
Molecular FormulaC16H10N4
Molecular Weight258.28 g/mol
Exact Mass258.09
IUPAC Name17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene
SMILESC1=Cc2nc1c1nc(c3ccc([nH]3)c3ccc2[nH]3)C=C1
InChIInChI=1S/C16H10N4/c1-2-10-12-5-6-15(19-12)16-8-7-14(20-16)13-4-3-11(18-13)9(1)17-10/h1-8,17-18H/b11-9+,12-10+,14-13+,16-15+
InChIKeyFHOBDRZQZPKKFU-VGAZDAKZSA-N
XLogP3.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene?
The IUPAC name of 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene (CID 139246470) is 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene.
What is the SMILES notation for 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene?
The canonical SMILES for 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene is C1=Cc2nc1c1nc(c3ccc([nH]3)c3ccc2[nH]3)C=C1.
What is the InChIKey of 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene?
The InChIKey is FHOBDRZQZPKKFU-VGAZDAKZSA-N. The full InChI is InChI=1S/C16H10N4/c1-2-10-12-5-6-15(19-12)16-8-7-14(20-16)13-4-3-11(18-13)9(1)17-10/h1-8,17-18H/b11-9+,12-10+,14-13+,16-15+.
What are the key properties of 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene?
17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene has a molecular weight of 258.28 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19,20-tetrazapentacyclo[12.2.1.12,5.16,9.110,13]icosa-1,3,5,7,9,11,13(18),14(17),15-nonaene is sourced from PubChem (CID 139246470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).