2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol

C19H10Cl2N4O — CID 136645561

IUPAC2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
SMILESOc1c(Cl)cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc1Cl
InChIInChI=1S/C19H10Cl2N4O/c20-13-7-10(8-14(21)19(13)26)16-12-5-6-25-18(12)17(22-9-23-25)11-3-1-2-4-15(11)24-16/h1-9,26H
InChIKeyJKAYXVNOVJLDCQ-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.89
Rot. Bonds1

About 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol

2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol (PubChem CID 136645561) has the molecular formula C19H10Cl2N4O and a molecular weight of 381.22 g/mol. Its IUPAC name is 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol.

Molecular Properties

Compound Name2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
PubChem CID136645561
Molecular FormulaC19H10Cl2N4O
Molecular Weight381.22 g/mol
Exact Mass380.02
IUPAC Name2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol
SMILESOc1c(Cl)cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc1Cl
InChIInChI=1S/C19H10Cl2N4O/c20-13-7-10(8-14(21)19(13)26)16-12-5-6-25-18(12)17(22-9-23-25)11-3-1-2-4-15(11)24-16/h1-9,26H
InChIKeyJKAYXVNOVJLDCQ-UHFFFAOYSA-N
XLogP4.89
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The IUPAC name of 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol (CID 136645561) is 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol.
What is the SMILES notation for 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The canonical SMILES for 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol is Oc1c(Cl)cc(C2=Nc3ccccc3-c3ncnn4ccc2c34)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
The InChIKey is JKAYXVNOVJLDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N4O/c20-13-7-10(8-14(21)19(13)26)16-12-5-6-25-18(12)17(22-9-23-25)11-3-1-2-4-15(11)24-16/h1-9,26H.
What are the key properties of 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol?
2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol has a molecular weight of 381.22 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10(17),11,14-octaen-9-yl)phenol is sourced from PubChem (CID 136645561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).