25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C25H17N — CID 130325653

IUPAC25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H17N/c1-26-22-15-14-16-8-2-3-9-17(16)23(22)24-20-12-6-4-10-18(20)19-11-5-7-13-21(19)25(24)26/h2-15H,1H3
InChIKeyDYIMBYIXBWHIGX-UHFFFAOYSA-N
MW331.42 g/mol
LogP6.79
Rot. Bonds

About 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 130325653) has the molecular formula C25H17N and a molecular weight of 331.42 g/mol. Its IUPAC name is 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID130325653
Molecular FormulaC25H17N
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H17N/c1-26-22-15-14-16-8-2-3-9-17(16)23(22)24-20-12-6-4-10-18(20)19-11-5-7-13-21(19)25(24)26/h2-15H,1H3
InChIKeyDYIMBYIXBWHIGX-UHFFFAOYSA-N
XLogP6.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 130325653) is 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is Cn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21.
What is the InChIKey of 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is DYIMBYIXBWHIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N/c1-26-22-15-14-16-8-2-3-9-17(16)23(22)24-20-12-6-4-10-18(20)19-11-5-7-13-21(19)25(24)26/h2-15H,1H3.
What are the key properties of 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 331.42 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 130325653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).