2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

C35H26N4 — CID 58224854

IUPAC2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESc1ccc(C2c3cccc(n3)C(c3ccccc3)c3cccc(n3)C(c3ccccn3)c3cccc2n3)cc1
InChIInChI=1S/C35H26N4/c1-3-12-24(13-4-1)33-27-17-9-18-28(37-27)34(25-14-5-2-6-15-25)30-20-11-22-32(39-30)35(26-16-7-8-23-36-26)31-21-10-19-29(33)38-31/h1-23,33-35H
InChIKeyKNSAFTFFSFIFPK-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.12
Rot. Bonds3

About 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (PubChem CID 58224854) has the molecular formula C35H26N4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.

Molecular Properties

Compound Name2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
PubChem CID58224854
Molecular FormulaC35H26N4
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESc1ccc(C2c3cccc(n3)C(c3ccccc3)c3cccc(n3)C(c3ccccn3)c3cccc2n3)cc1
InChIInChI=1S/C35H26N4/c1-3-12-24(13-4-1)33-27-17-9-18-28(37-27)34(25-14-5-2-6-15-25)30-20-11-22-32(39-30)35(26-16-7-8-23-36-26)31-21-10-19-29(33)38-31/h1-23,33-35H
InChIKeyKNSAFTFFSFIFPK-UHFFFAOYSA-N
XLogP7.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The IUPAC name of 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (CID 58224854) is 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.
What is the SMILES notation for 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The canonical SMILES for 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is c1ccc(C2c3cccc(n3)C(c3ccccc3)c3cccc(n3)C(c3ccccn3)c3cccc2n3)cc1.
What is the InChIKey of 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The InChIKey is KNSAFTFFSFIFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4/c1-3-12-24(13-4-1)33-27-17-9-18-28(37-27)34(25-14-5-2-6-15-25)30-20-11-22-32(39-30)35(26-16-7-8-23-36-26)31-21-10-19-29(33)38-31/h1-23,33-35H.
What are the key properties of 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene has a molecular weight of 502.62 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diphenyl-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is sourced from PubChem (CID 58224854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).