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

C24H18N6 — CID 10178481

IUPAC1,23,27,28,29,30-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
SMILESC1=C/C2=C/C3=N/C(=C\N4C=CN(/C=c5/cc/c([nH]5)=C/C5=N/C(=C\C1=N2)C=C5)C4)C=C3
InChIInChI=1S/C24H18N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-15,27H,16H2/b17-11-,20-13-,21-12-,23-14-,24-15-
InChIKeyLWCCDBDJXTWIDF-YUUDRFKKSA-N
MW390.45 g/mol
LogP2.23
Rot. Bonds

About 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

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 (PubChem CID 10178481) has the molecular formula C24H18N6 and a molecular weight of 390.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,23,27,28,29,30-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
PubChem CID10178481
Molecular FormulaC24H18N6
Molecular Weight390.45 g/mol
Exact Mass390.16
IUPAC Name1,23,27,28,29,30-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
SMILESC1=C/C2=C/C3=N/C(=C\N4C=CN(/C=c5/cc/c([nH]5)=C/C5=N/C(=C\C1=N2)C=C5)C4)C=C3
InChIInChI=1S/C24H18N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-15,27H,16H2/b17-11-,20-13-,21-12-,23-14-,24-15-
InChIKeyLWCCDBDJXTWIDF-YUUDRFKKSA-N
XLogP2.23
TPSA59.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C/C2=C/C3=N/C(=C\N4C=CN(/C=c5/cc/c([nH]5)=C/C5=N/C(=C\C1=N2)C=C5)C4)C=C3.
What is the InChIKey of 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?
The InChIKey is LWCCDBDJXTWIDF-YUUDRFKKSA-N. The full InChI is InChI=1S/C24H18N6/c1-3-19-12-21-5-7-23(27-21)14-29-9-10-30(16-29)15-24-8-6-22(28-24)13-20-4-2-18(26-20)11-17(1)25-19/h1-15,27H,16H2/b17-11-,20-13-,21-12-,23-14-,24-15-.
What are the key properties of 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?
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 has a molecular weight of 390.45 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10178481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).