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

C23H21N7 — CID 91057941

IUPAC1,8,11,23,27,28,30-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
SMILESC1=CC2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4ccc([nH]4)=C2)C3)C1
InChIInChI=1S/C23H21N7/c1-3-20-12-27-7-9-29(16-27)14-22-5-6-23(26-22)15-30-10-8-28(17-30)13-21-4-2-19(25-21)11-18(1)24-20/h1-15,24,26H,16-17H2
InChIKeyMBHOXNTZLPEHSX-UHFFFAOYSA-N
MW395.47 g/mol
LogP-0.00
Rot. Bonds

About 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

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 (PubChem CID 91057941) has the molecular formula C23H21N7 and a molecular weight of 395.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,8,11,23,27,28,30-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
PubChem CID91057941
Molecular FormulaC23H21N7
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name1,8,11,23,27,28,30-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
SMILESC1=CC2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4ccc([nH]4)=C2)C3)C1
InChIInChI=1S/C23H21N7/c1-3-20-12-27-7-9-29(16-27)14-22-5-6-23(26-22)15-30-10-8-28(17-30)13-21-4-2-19(25-21)11-18(1)24-20/h1-15,24,26H,16-17H2
InChIKeyMBHOXNTZLPEHSX-UHFFFAOYSA-N
XLogP-0.00
TPSA56.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1,8,11,28,32,33,34,36-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-2,4,6,9,12,14,16,18,20,22,24,26,29-tridecaene
CID 10299153
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
CID 91614379
1,2,21,23-tetrahydroporphyrin
CID 66788511
1,2,3,4,5,6,7,8,9,21,22,23-dodecahydroporphyrin
CID 66595308
(5Z,10Z,14Z,19Z)-1,2,21,23-tetrahydroporphyrin;hydrate
CID 141327229
1-fluoro-21,23-dihydro-2H-porphyrin
CID 154001382
6,7,8,9,22,24-hexahydroporphyrin-2-ol
CID 150231789
5-chloro-1,2,3,4,21,23-hexahydroporphyrin
CID 67151943
1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
CID 172746201
21,22-dihydro-1H-porphyrin-2-one;titanium
CID 174981692
21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
CID 174770463
22-pyridin-2-yl-21,23-dihydro-5H-porphyrin
CID 174453514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 91057941) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=NC1=CN1C=CN(C=c3ccc([nH]3)=CN3C=CN(C=c4ccc([nH]4)=C2)C3)C1.
What is the InChIKey of 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?
The InChIKey is MBHOXNTZLPEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7/c1-3-20-12-27-7-9-29(16-27)14-22-5-6-23(26-22)15-30-10-8-28(17-30)13-21-4-2-19(25-21)11-18(1)24-20/h1-15,24,26H,16-17H2.
What are the key properties of 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?
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 has a molecular weight of 395.47 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91057941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).