3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C32H21N — CID 10645762

IUPAC3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc3ccccc3c3[nH]c4c5ccccc5cc(-c5ccccc5)c4c23)cc1
InChIInChI=1S/C32H21N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)31-29(27)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)33-31/h1-20,33H
InChIKeyBDVBAYLPPVOTGE-UHFFFAOYSA-N
MW419.53 g/mol
LogP8.96
Rot. Bonds2

About 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 10645762) has the molecular formula C32H21N and a molecular weight of 419.53 g/mol. Its IUPAC name is 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID10645762
Molecular FormulaC32H21N
Molecular Weight419.53 g/mol
Exact Mass419.17
IUPAC Name3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc3ccccc3c3[nH]c4c5ccccc5cc(-c5ccccc5)c4c23)cc1
InChIInChI=1S/C32H21N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)31-29(27)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)33-31/h1-20,33H
InChIKeyBDVBAYLPPVOTGE-UHFFFAOYSA-N
XLogP8.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 10645762) is 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc3ccccc3c3[nH]c4c5ccccc5cc(-c5ccccc5)c4c23)cc1.
What is the InChIKey of 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is BDVBAYLPPVOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)31-29(27)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)33-31/h1-20,33H.
What are the key properties of 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 419.53 g/mol, XLogP of 8.96, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 10645762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).