3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene

C6HN7 — CID 137326472

IUPAC3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene
SMILESn1nc2c1c1nnc1c1n[nH]nc21
InChIInChI=1S/C6HN7/c7-1-2-4(10-8-2)6-5(3(1)9-7)11-13-12-6/h(H,11,12,13)
InChIKeyILMUALAXDGDMQH-UHFFFAOYSA-N
MW171.12 g/mol
LogP-0.28
Rot. Bonds

About 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene

3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene (PubChem CID 137326472) has the molecular formula C6HN7 and a molecular weight of 171.12 g/mol. Its IUPAC name is 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene.

Molecular Properties

Compound Name3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene
PubChem CID137326472
Molecular FormulaC6HN7
Molecular Weight171.12 g/mol
Exact Mass171.03
IUPAC Name3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene
SMILESn1nc2c1c1nnc1c1n[nH]nc21
InChIInChI=1S/C6HN7/c7-1-2-4(10-8-2)6-5(3(1)9-7)11-13-12-6/h(H,11,12,13)
InChIKeyILMUALAXDGDMQH-UHFFFAOYSA-N
XLogP-0.28
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2H-benzotriazole-4,5,6,7-tetracarboxylic acid
CID 139967596
7-chloro-2H-triazolo[4,5-c]pyridazine
CID 3500812
4,6,7-tribromo-2H-benzotriazol-5-amine
CID 102043777
2H-triazolo[4,5-c]isoquinolin-5-amine
CID 175853907
5-methanidyl-2H-tetrazole;rutherfordium
CID 161074463
6-(4-phenylphenyl)-2H-benzotriazole-4-carboxamide
CID 85468861
4-bromo-2H-triazolo[4,5-c]pyridine
CID 83681327
2H-benzotriazol-4-ylmercury
CID 70502598
(4-methoxy-2H-triazolo[4,5-d]pyridazin-7-yl)hydrazine;hydrate
CID 163333059
4-bromo-5-methyl-2H-triazole;hydrochloride
CID 70701172

Frequently Asked Questions

What is the IUPAC name of 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene?
The IUPAC name of 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene (CID 137326472) is 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene.
What is the SMILES notation for 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene?
The canonical SMILES for 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene is n1nc2c1c1nnc1c1n[nH]nc21.
What is the InChIKey of 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene?
The InChIKey is ILMUALAXDGDMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HN7/c7-1-2-4(10-8-2)6-5(3(1)9-7)11-13-12-6/h(H,11,12,13).
What are the key properties of 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene?
3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene has a molecular weight of 171.12 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8,11,12,13-heptazatetracyclo[8.3.0.02,5.06,9]trideca-1(13),2(5),3,6(9),7,10-hexaene is sourced from PubChem (CID 137326472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).