4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid

C28H12N8O2 — CID 89057627

IUPAC4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid
SMILESN#Cc1nc2c3cccc4c5nc(C#N)c(C#N)nc5c5c(CCCC(=O)O)ccc(c2nc1C#N)c5c34
InChIInChI=1S/C28H12N8O2/c29-9-17-18(10-30)34-26-16-8-7-13(3-1-6-21(37)38)22-24(16)23-14(25(26)33-17)4-2-5-15(23)27-28(22)36-20(12-32)19(11-31)35-27/h2,4-5,7-8H,1,3,6H2,(H,37,38)
InChIKeyPDSGAAXGNPFIPT-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.36
Rot. Bonds4

About 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid

4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid (PubChem CID 89057627) has the molecular formula C28H12N8O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid
PubChem CID89057627
Molecular FormulaC28H12N8O2
Molecular Weight492.46 g/mol
Exact Mass492.11
IUPAC Name4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid
SMILESN#Cc1nc2c3cccc4c5nc(C#N)c(C#N)nc5c5c(CCCC(=O)O)ccc(c2nc1C#N)c5c34
InChIInChI=1S/C28H12N8O2/c29-9-17-18(10-30)34-26-16-8-7-13(3-1-6-21(37)38)22-24(16)23-14(25(26)33-17)4-2-5-15(23)27-28(22)36-20(12-32)19(11-31)35-27/h2,4-5,7-8H,1,3,6H2,(H,37,38)
InChIKeyPDSGAAXGNPFIPT-UHFFFAOYSA-N
XLogP4.36
TPSA184.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid with MolForge

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Related Compounds

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3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5,10,11-tetracarbonitrile
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23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
CID 58084878
21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
CID 174843793
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
CID 160505007

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid?
The IUPAC name of 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid (CID 89057627) is 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid.
What is the SMILES notation for 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid?
The canonical SMILES for 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid is N#Cc1nc2c3cccc4c5nc(C#N)c(C#N)nc5c5c(CCCC(=O)O)ccc(c2nc1C#N)c5c34.
What is the InChIKey of 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid?
The InChIKey is PDSGAAXGNPFIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N8O2/c29-9-17-18(10-30)34-26-16-8-7-13(3-1-6-21(37)38)22-24(16)23-14(25(26)33-17)4-2-5-15(23)27-28(22)36-20(12-32)19(11-31)35-27/h2,4-5,7-8H,1,3,6H2,(H,37,38).
What are the key properties of 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid?
4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid has a molecular weight of 492.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid is sourced from PubChem (CID 89057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).