8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

C30H19N — CID 171620879

IUPAC8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
SMILESc1ccc(-c2cc3c(cc2-c2ccccc2)c2cccc4[nH]c5cccc3c5c42)cc1
InChIInChI=1S/C30H19N/c1-3-9-19(10-4-1)23-17-25-21-13-7-15-27-29(21)30-22(14-8-16-28(30)31-27)26(25)18-24(23)20-11-5-2-6-12-20/h1-18,31H
InChIKeyPOPANTOQEHGOLZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP8.40
Rot. Bonds2

About 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (PubChem CID 171620879) has the molecular formula C30H19N and a molecular weight of 393.49 g/mol. Its IUPAC name is 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene.

Molecular Properties

Compound Name8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
PubChem CID171620879
Molecular FormulaC30H19N
Molecular Weight393.49 g/mol
Exact Mass393.15
IUPAC Name8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
SMILESc1ccc(-c2cc3c(cc2-c2ccccc2)c2cccc4[nH]c5cccc3c5c42)cc1
InChIInChI=1S/C30H19N/c1-3-9-19(10-4-1)23-17-25-21-13-7-15-27-29(21)30-22(14-8-16-28(30)31-27)26(25)18-24(23)20-11-5-2-6-12-20/h1-18,31H
InChIKeyPOPANTOQEHGOLZ-UHFFFAOYSA-N
XLogP8.40
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The IUPAC name of 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (CID 171620879) is 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene.
What is the SMILES notation for 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The canonical SMILES for 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene is c1ccc(-c2cc3c(cc2-c2ccccc2)c2cccc4[nH]c5cccc3c5c42)cc1.
What is the InChIKey of 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
The InChIKey is POPANTOQEHGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N/c1-3-9-19(10-4-1)23-17-25-21-13-7-15-27-29(21)30-22(14-8-16-28(30)31-27)26(25)18-24(23)20-11-5-2-6-12-20/h1-18,31H.
What are the key properties of 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene?
8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene has a molecular weight of 393.49 g/mol, XLogP of 8.40, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene is sourced from PubChem (CID 171620879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).