3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene

C45H31N3 — CID 165374469

IUPAC3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene
SMILESc1ccc(-c2cccc(N3c4ccccc4-c4ccccc4-c4c3ccn4-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C45H31N3/c1-4-15-32(16-5-1)35-21-14-22-37(29-35)48-42-26-13-12-24-39(42)38-23-10-11-25-40(38)45-43(48)27-28-47(45)44-31-36(33-17-6-2-7-18-33)30-41(46-44)34-19-8-3-9-20-34/h1-31H
InChIKeyIKSOALXHYHLPSP-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.99
Rot. Bonds5

About 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene

3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene (PubChem CID 165374469) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene
PubChem CID165374469
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene
SMILESc1ccc(-c2cccc(N3c4ccccc4-c4ccccc4-c4c3ccn4-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C45H31N3/c1-4-15-32(16-5-1)35-21-14-22-37(29-35)48-42-26-13-12-24-39(42)38-23-10-11-25-40(38)45-43(48)27-28-47(45)44-31-36(33-17-6-2-7-18-33)30-41(46-44)34-19-8-3-9-20-34/h1-31H
InChIKeyIKSOALXHYHLPSP-UHFFFAOYSA-N
XLogP11.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene?
The IUPAC name of 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene (CID 165374469) is 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene.
What is the SMILES notation for 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene?
The canonical SMILES for 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene is c1ccc(-c2cccc(N3c4ccccc4-c4ccccc4-c4c3ccn4-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene?
The InChIKey is IKSOALXHYHLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-4-15-32(16-5-1)35-21-14-22-37(29-35)48-42-26-13-12-24-39(42)38-23-10-11-25-40(38)45-43(48)27-28-47(45)44-31-36(33-17-6-2-7-18-33)30-41(46-44)34-19-8-3-9-20-34/h1-31H.
What are the key properties of 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene?
3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene has a molecular weight of 613.76 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-2-pyridinyl)-7-(3-phenylphenyl)-3,7-diazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),2(6),4,8,10,12,14,16-octaene is sourced from PubChem (CID 165374469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).