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-ylidenemethanol

C25H16N4O — CID 173339194

IUPAC25,26,27,28-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-ylidenemethanol
SMILESOC=c1cc2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)c2ccccc21
InChIInChI=1S/C25H16N4O/c30-14-15-9-20-11-18-6-5-16(26-18)10-17-7-8-19(27-17)12-24-21-3-1-2-4-22(21)25(29-24)13-23(15)28-20/h1-14,28,30H/b15-14?,17-10-,18-11-,23-13-,24-12-
InChIKeyRJVXQCKLKAJZJS-OQADQQICSA-N
MW388.43 g/mol
LogP3.19
Rot. Bonds

About 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-ylidenemethanol

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-ylidenemethanol (PubChem CID 173339194) has the molecular formula C25H16N4O and a molecular weight of 388.43 g/mol. Its IUPAC name is 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-ylidenemethanol.

Molecular Properties

Compound Name25,26,27,28-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-ylidenemethanol
PubChem CID173339194
Molecular FormulaC25H16N4O
Molecular Weight388.43 g/mol
Exact Mass388.13
IUPAC Name25,26,27,28-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-ylidenemethanol
SMILESOC=c1cc2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)c2ccccc21
InChIInChI=1S/C25H16N4O/c30-14-15-9-20-11-18-6-5-16(26-18)10-17-7-8-19(27-17)12-24-21-3-1-2-4-22(21)25(29-24)13-23(15)28-20/h1-14,28,30H/b15-14?,17-10-,18-11-,23-13-,24-12-
InChIKeyRJVXQCKLKAJZJS-OQADQQICSA-N
XLogP3.19
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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-ylidenemethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-ylidenemethanol?
The IUPAC name of 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-ylidenemethanol (CID 173339194) is 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-ylidenemethanol.
What is the SMILES notation for 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-ylidenemethanol?
The canonical SMILES for 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-ylidenemethanol is OC=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 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-ylidenemethanol?
The InChIKey is RJVXQCKLKAJZJS-OQADQQICSA-N. The full InChI is InChI=1S/C25H16N4O/c30-14-15-9-20-11-18-6-5-16(26-18)10-17-7-8-19(27-17)12-24-21-3-1-2-4-22(21)25(29-24)13-23(15)28-20/h1-14,28,30H/b15-14?,17-10-,18-11-,23-13-,24-12-.
What are the key properties of 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-ylidenemethanol?
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-ylidenemethanol has a molecular weight of 388.43 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-ylidenemethanol is sourced from PubChem (CID 173339194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).