1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene

C25H17N — CID 174993115

IUPAC1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene
SMILESC1=CC2=c3ccccc3=C3c4ccccc4-c4ccccc4N3C2C=C1
InChIInChI=1S/C25H17N/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)26-24-16-8-6-12-20(24)18-10-2-4-14-22(18)25(21)26/h1-16,23H
InChIKeyBAAAHBABEBSZSY-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.99
Rot. Bonds

About 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene

1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene (PubChem CID 174993115) has the molecular formula C25H17N and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene
PubChem CID174993115
Molecular FormulaC25H17N
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene
SMILESC1=CC2=c3ccccc3=C3c4ccccc4-c4ccccc4N3C2C=C1
InChIInChI=1S/C25H17N/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)26-24-16-8-6-12-20(24)18-10-2-4-14-22(18)25(21)26/h1-16,23H
InChIKeyBAAAHBABEBSZSY-UHFFFAOYSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene with MolForge

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Related Compounds

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Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bS)-
CID 154315
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, 2-oxide
CID 3085244
Julolidine
CID 68069
Desmethylmianserin
CID 115194

Frequently Asked Questions

What is the IUPAC name of 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The IUPAC name of 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene (CID 174993115) is 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene.
What is the SMILES notation for 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The canonical SMILES for 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene is C1=CC2=c3ccccc3=C3c4ccccc4-c4ccccc4N3C2C=C1.
What is the InChIKey of 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The InChIKey is BAAAHBABEBSZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N/c1-3-13-21-17(9-1)19-11-5-7-15-23(19)26-24-16-8-6-12-20(24)18-10-2-4-14-22(18)25(21)26/h1-16,23H.
What are the key properties of 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene has a molecular weight of 331.42 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaene is sourced from PubChem (CID 174993115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).