12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C25H17N — CID 11393395

IUPAC12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESc1ccc(-c2c3c(cn4c2cc2ccccc24)Cc2ccccc2-3)cc1
InChIInChI=1S/C25H17N/c1-2-8-17(9-3-1)25-23-15-19-11-5-7-13-22(19)26(23)16-20-14-18-10-4-6-12-21(18)24(20)25/h1-13,15-16H,14H2
InChIKeySIZIETPNSUXMOX-UHFFFAOYSA-N
MW331.42 g/mol
LogP6.33
Rot. Bonds1

About 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 11393395) has the molecular formula C25H17N and a molecular weight of 331.42 g/mol. Its IUPAC name is 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
PubChem CID11393395
Molecular FormulaC25H17N
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESc1ccc(-c2c3c(cn4c2cc2ccccc24)Cc2ccccc2-3)cc1
InChIInChI=1S/C25H17N/c1-2-8-17(9-3-1)25-23-15-19-11-5-7-13-22(19)26(23)16-20-14-18-10-4-6-12-21(18)24(20)25/h1-13,15-16H,14H2
InChIKeySIZIETPNSUXMOX-UHFFFAOYSA-N
XLogP6.33
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The IUPAC name of 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 11393395) is 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.
What is the SMILES notation for 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The canonical SMILES for 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is c1ccc(-c2c3c(cn4c2cc2ccccc24)Cc2ccccc2-3)cc1.
What is the InChIKey of 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The InChIKey is SIZIETPNSUXMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N/c1-2-8-17(9-3-1)25-23-15-19-11-5-7-13-22(19)26(23)16-20-14-18-10-4-6-12-21(18)24(20)25/h1-13,15-16H,14H2.
What are the key properties of 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 331.42 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-3-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 11393395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).