2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene

C21H17N — CID 129174545

IUPAC2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene
SMILESC1=Cc2c(ccc3cc4ccc5c(c4nc23)C=CCC5)CC1
InChIInChI=1S/C21H17N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h3-4,7-13H,1-2,5-6H2
InChIKeyNFHPJTRVABDIOB-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.31
Rot. Bonds

About 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene

2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene (PubChem CID 129174545) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene.

Molecular Properties

Compound Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene
PubChem CID129174545
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene
SMILESC1=Cc2c(ccc3cc4ccc5c(c4nc23)C=CCC5)CC1
InChIInChI=1S/C21H17N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h3-4,7-13H,1-2,5-6H2
InChIKeyNFHPJTRVABDIOB-UHFFFAOYSA-N
XLogP5.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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6-methyl-1,2-dihydrochrysene
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2-(7,8-dihydrophenanthren-3-yl)-6-phenanthren-3-yl-9,10-diphenylanthracene
CID 59766384
CID 144989571
CID 144989571
1-ethyl-5,6-dihydroisoquinoline
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1,2-dihydrotetracene
CID 526645
5-fluoro-6-phenyl-1,2-dihydronaphthalene
CID 170408544
7,10-dimethyl-3,4-dihydrobenzo[c]carbazole
CID 146329246
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
4-methyl-7,8-dihydroisoquinoline
CID 143321437

Frequently Asked Questions

What is the IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene?
The IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene (CID 129174545) is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene.
What is the SMILES notation for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene?
The canonical SMILES for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene is C1=Cc2c(ccc3cc4ccc5c(c4nc23)C=CCC5)CC1.
What is the InChIKey of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene?
The InChIKey is NFHPJTRVABDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h3-4,7-13H,1-2,5-6H2.
What are the key properties of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene?
2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene has a molecular weight of 283.37 g/mol, XLogP of 5.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,10,13,15,17(22),20-nonaene is sourced from PubChem (CID 129174545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).