12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

C26H21N — CID 3110033

IUPAC12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESC1=CC2c3c(ccc4ccccc34)NC(c3cccc4ccccc34)C2C1
InChIInChI=1S/C26H21N/c1-3-10-19-17(7-1)9-5-13-22(19)26-23-14-6-12-21(23)25-20-11-4-2-8-18(20)15-16-24(25)27-26/h1-13,15-16,21,23,26-27H,14H2
InChIKeyKXJJUWSWIKOUNP-UHFFFAOYSA-N
MW347.46 g/mol
LogP6.82
Rot. Bonds1

About 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (PubChem CID 3110033) has the molecular formula C26H21N and a molecular weight of 347.46 g/mol. Its IUPAC name is 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.

Molecular Properties

Compound Name12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
PubChem CID3110033
Molecular FormulaC26H21N
Molecular Weight347.46 g/mol
Exact Mass347.17
IUPAC Name12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESC1=CC2c3c(ccc4ccccc34)NC(c3cccc4ccccc34)C2C1
InChIInChI=1S/C26H21N/c1-3-10-19-17(7-1)9-5-13-22(19)26-23-14-6-12-21(23)25-20-11-4-2-8-18(20)15-16-24(25)27-26/h1-13,15-16,21,23,26-27H,14H2
InChIKeyKXJJUWSWIKOUNP-UHFFFAOYSA-N
XLogP6.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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17-(Cyclobutylmethyl)-N-phenylmorphinan-3-amine
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Dihydroethidium
CID 128682
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CID 44326468
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Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The IUPAC name of 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (CID 3110033) is 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.
What is the SMILES notation for 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The canonical SMILES for 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is C1=CC2c3c(ccc4ccccc34)NC(c3cccc4ccccc34)C2C1.
What is the InChIKey of 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The InChIKey is KXJJUWSWIKOUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N/c1-3-10-19-17(7-1)9-5-13-22(19)26-23-14-6-12-21(23)25-20-11-4-2-8-18(20)15-16-24(25)27-26/h1-13,15-16,21,23,26-27H,14H2.
What are the key properties of 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene has a molecular weight of 347.46 g/mol, XLogP of 6.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is sourced from PubChem (CID 3110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).