1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene

C18H18N6 — CID 85054384

IUPAC1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
SMILESC1=CC2=NC1=CN1C=CN(C1)CN1C=CN(C=c3ccc([nH]3)=C2)C1
InChIInChI=1S/C18H18N6/c1-3-17-10-21-5-7-23(12-21)14-24-8-6-22(13-24)11-18-4-2-16(20-18)9-15(1)19-17/h1-11,19H,12-14H2
InChIKeyMBFUZUHFBVPMAL-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.45
Rot. Bonds

About 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene

1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene (PubChem CID 85054384) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene.

Molecular Properties

Compound Name1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
PubChem CID85054384
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
SMILESC1=CC2=NC1=CN1C=CN(C1)CN1C=CN(C=c3ccc([nH]3)=C2)C1
InChIInChI=1S/C18H18N6/c1-3-17-10-21-5-7-23(12-21)14-24-8-6-22(13-24)11-18-4-2-16(20-18)9-15(1)19-17/h1-11,19H,12-14H2
InChIKeyMBFUZUHFBVPMAL-UHFFFAOYSA-N
XLogP0.45
TPSA41.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene with MolForge

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Related Compounds

1,4,21,23-Tetrahydroporphyrin
CID 57084381
21,23-Dihydroporphyrin
CID 66788511
Dihydroporphyrin
CID 88846811
Azaporphyrin
CID 136342648
Imidazolylporphyrin
CID 136393213
Dihydrobilin
CID 129702955
23,24,25,26-Tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(23),2,4,6,8,10,12(25),13,15,17,19,21-dodecaene
CID 162415039
Methyl imidazolyl porphyrin
CID 168499686
(7Z,11Z,16Z)-1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
CID 9858182
1,18,22,23,24-Pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-2,4,6,8(23),9,11,13(22),14,16,19-decaene
CID 9922817
7,10,20,21,23-Pentazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(20),2(23),3,5,8,11,13,15(21),16,18-decaene
CID 9966065
12,15,25,26,28,29-Hexazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5(29),6,8,10,13,16,18,20,22(25),23-dodecaene
CID 10110202

Frequently Asked Questions

What is the IUPAC name of 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene?
The IUPAC name of 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene (CID 85054384) is 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene.
What is the SMILES notation for 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene?
The canonical SMILES for 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene is C1=CC2=NC1=CN1C=CN(C1)CN1C=CN(C=c3ccc([nH]3)=C2)C1.
What is the InChIKey of 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene?
The InChIKey is MBFUZUHFBVPMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-3-17-10-21-5-7-23(12-21)14-24-8-6-22(13-24)11-18-4-2-16(20-18)9-15(1)19-17/h1-11,19H,12-14H2.
What are the key properties of 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene?
1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene has a molecular weight of 318.38 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene is sourced from PubChem (CID 85054384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).