13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

C27H21N — CID 3496822

IUPAC13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESc1ccc(-c2c3c(nc4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21N/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2
InChIKeyUXQDRWBSPXCAKM-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.28
Rot. Bonds1

About 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (PubChem CID 3496822) has the molecular formula C27H21N and a molecular weight of 359.47 g/mol. Its IUPAC name is 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.

Molecular Properties

Compound Name13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
PubChem CID3496822
Molecular FormulaC27H21N
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC Name13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESc1ccc(-c2c3c(nc4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21N/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2
InChIKeyUXQDRWBSPXCAKM-UHFFFAOYSA-N
XLogP6.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The IUPAC name of 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (CID 3496822) is 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.
What is the SMILES notation for 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The canonical SMILES for 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is c1ccc(-c2c3c(nc4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1.
What is the InChIKey of 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The InChIKey is UXQDRWBSPXCAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2.
What are the key properties of 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene has a molecular weight of 359.47 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is sourced from PubChem (CID 3496822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).