18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene

C27H19N — CID 58185016

IUPAC18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
SMILESCN1c2ccc3ccccc3c2-c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C27H19N/c1-28-24-16-14-18-8-2-4-10-20(18)26(24)22-12-6-7-13-23(22)27-21-11-5-3-9-19(21)15-17-25(27)28/h2-17H,1H3
InChIKeyASAUMNIGHVCKGP-UHFFFAOYSA-N
MW357.46 g/mol
LogP7.41
Rot. Bonds

About 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene

18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene (PubChem CID 58185016) has the molecular formula C27H19N and a molecular weight of 357.46 g/mol. Its IUPAC name is 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene.

Molecular Properties

Compound Name18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
PubChem CID58185016
Molecular FormulaC27H19N
Molecular Weight357.46 g/mol
Exact Mass357.15
IUPAC Name18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
SMILESCN1c2ccc3ccccc3c2-c2ccccc2-c2c1ccc1ccccc21
InChIInChI=1S/C27H19N/c1-28-24-16-14-18-8-2-4-10-20(18)26(24)22-12-6-7-13-23(22)27-21-11-5-3-9-19(21)15-17-25(27)28/h2-17H,1H3
InChIKeyASAUMNIGHVCKGP-UHFFFAOYSA-N
XLogP7.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene?
The IUPAC name of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene (CID 58185016) is 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene.
What is the SMILES notation for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene?
The canonical SMILES for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene is CN1c2ccc3ccccc3c2-c2ccccc2-c2c1ccc1ccccc21.
What is the InChIKey of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene?
The InChIKey is ASAUMNIGHVCKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N/c1-28-24-16-14-18-8-2-4-10-20(18)26(24)22-12-6-7-13-23(22)27-21-11-5-3-9-19(21)15-17-25(27)28/h2-17H,1H3.
What are the key properties of 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene?
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene has a molecular weight of 357.46 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene is sourced from PubChem (CID 58185016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).