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

C23H18N6 — CID 10110202

IUPAC12,15,25,26,28,29-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
SMILESC1=C/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/N3C=CN(/C=c4/cc/c([nH]4)=C/C1=N2)C3
InChIInChI=1S/C23H18N6/c1-3-20-13-28-9-10-29(15-28)14-21-4-2-17(25-21)12-19-6-8-23(27-19)22-7-5-18(26-22)11-16(1)24-20/h1-14,24-25H,15H2/b16-11-,17-12-,20-13-,21-14-,23-22-
InChIKeyAYBCYBBKPKMCBX-NWRIUMFWSA-N
MW378.44 g/mol
LogP0.37
Rot. Bonds

About 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

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 (PubChem CID 10110202) has the molecular formula C23H18N6 and a molecular weight of 378.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,15,25,26,28,29-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
PubChem CID10110202
Molecular FormulaC23H18N6
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name12,15,25,26,28,29-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
SMILESC1=C/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/N3C=CN(/C=c4/cc/c([nH]4)=C/C1=N2)C3
InChIInChI=1S/C23H18N6/c1-3-20-13-28-9-10-29(15-28)14-21-4-2-17(25-21)12-19-6-8-23(27-19)22-7-5-18(26-22)11-16(1)24-20/h1-14,24-25H,15H2/b16-11-,17-12-,20-13-,21-14-,23-22-
InChIKeyAYBCYBBKPKMCBX-NWRIUMFWSA-N
XLogP0.37
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1,4,21,23-Tetrahydroporphyrin
CID 57084381
Azaporphyrin
CID 136342648
Imidazolylporphyrin
CID 136393213
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
1,23,27,28,29,30-Hexazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,8(29),9,11,13(28),14,16,18(27),19,21,24-tridecaene
CID 10178481
(2Z,6Z,12Z,16Z,21Z)-1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
CID 10200725
1,13,16,28,32,33,35,36-Octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-2,4,6(36),7,9,11,14,17,19,21,23(32),24,26,29-tetradecaene
CID 10227218
7,10,22,25,30,32,33,35-Octazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1(30),2(35),3,5,8,11,13,15,17(32),18,20,23,26,28-tetradecaene
CID 10276217
7,10,17,20,25,27,29-Heptazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,8,11,13,15,18,21,23-undecaene
CID 10293199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/N3C=CN(/C=c4/cc/c([nH]4)=C/C1=N2)C3.
What is the InChIKey of 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?
The InChIKey is AYBCYBBKPKMCBX-NWRIUMFWSA-N. The full InChI is InChI=1S/C23H18N6/c1-3-20-13-28-9-10-29(15-28)14-21-4-2-17(25-21)12-19-6-8-23(27-19)22-7-5-18(26-22)11-16(1)24-20/h1-14,24-25H,15H2/b16-11-,17-12-,20-13-,21-14-,23-22-.
What are the key properties of 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?
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 has a molecular weight of 378.44 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10110202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).