9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene

C22H13N — CID 87350071

IUPAC9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene
SMILESc1ccc2c(c1)N=C1CC3=c4c(cccc4=C12)-c1ccccc13
InChIInChI=1S/C22H13N/c1-2-7-14-13(6-1)15-9-5-10-17-21(15)18(14)12-20-22(17)16-8-3-4-11-19(16)23-20/h1-11H,12H2
InChIKeyFBGGRFWVGWJWTH-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.55
Rot. Bonds

About 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene

9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene (PubChem CID 87350071) has the molecular formula C22H13N and a molecular weight of 291.35 g/mol. Its IUPAC name is 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene
PubChem CID87350071
Molecular FormulaC22H13N
Molecular Weight291.35 g/mol
Exact Mass291.10
IUPAC Name9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene
SMILESc1ccc2c(c1)N=C1CC3=c4c(cccc4=C12)-c1ccccc13
InChIInChI=1S/C22H13N/c1-2-7-14-13(6-1)15-9-5-10-17-21(15)18(14)12-20-22(17)16-8-3-4-11-19(16)23-20/h1-11H,12H2
InChIKeyFBGGRFWVGWJWTH-UHFFFAOYSA-N
XLogP3.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene?
The IUPAC name of 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene (CID 87350071) is 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene.
What is the SMILES notation for 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene?
The canonical SMILES for 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene is c1ccc2c(c1)N=C1CC3=c4c(cccc4=C12)-c1ccccc13.
What is the InChIKey of 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene?
The InChIKey is FBGGRFWVGWJWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N/c1-2-7-14-13(6-1)15-9-5-10-17-21(15)18(14)12-20-22(17)16-8-3-4-11-19(16)23-20/h1-11H,12H2.
What are the key properties of 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene?
9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene has a molecular weight of 291.35 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1,3,5,7,9,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 87350071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).