1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol

C26H18N4O — CID 173339164

IUPAC1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol
SMILESCC(O)=c1cc2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)c2ccccc21
InChIInChI=1S/C26H18N4O/c1-15(31)23-12-20-11-18-7-6-16(27-18)10-17-8-9-19(28-17)13-24-21-4-2-3-5-22(21)25(30-24)14-26(23)29-20/h2-14,29,31H,1H3/b17-10-,18-11-,23-15?,24-13-,26-14-
InChIKeyJWWZJVSUVUCHQL-UCMXTGMPSA-N
MW402.46 g/mol
LogP3.59
Rot. Bonds

About 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol

1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol (PubChem CID 173339164) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol.

Molecular Properties

Compound Name1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol
PubChem CID173339164
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol
SMILESCC(O)=c1cc2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)c2ccccc21
InChIInChI=1S/C26H18N4O/c1-15(31)23-12-20-11-18-7-6-16(27-18)10-17-8-9-19(28-17)13-24-21-4-2-3-5-22(21)25(30-24)14-26(23)29-20/h2-14,29,31H,1H3/b17-10-,18-11-,23-15?,24-13-,26-14-
InChIKeyJWWZJVSUVUCHQL-UCMXTGMPSA-N
XLogP3.59
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol?
The IUPAC name of 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol (CID 173339164) is 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol.
What is the SMILES notation for 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol?
The canonical SMILES for 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol is CC(O)=c1cc2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)c2ccccc21.
What is the InChIKey of 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol?
The InChIKey is JWWZJVSUVUCHQL-UCMXTGMPSA-N. The full InChI is InChI=1S/C26H18N4O/c1-15(31)23-12-20-11-18-7-6-16(27-18)10-17-8-9-19(28-17)13-24-21-4-2-3-5-22(21)25(30-24)14-26(23)29-20/h2-14,29,31H,1H3/b17-10-,18-11-,23-15?,24-13-,26-14-.
What are the key properties of 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol?
1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol has a molecular weight of 402.46 g/mol, XLogP of 3.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaen-4-ylidene)ethanol is sourced from PubChem (CID 173339164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).