4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

C57H38N4O — CID 163563825

IUPAC4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
SMILESC1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C57H38N4O/c1-4-14-37(15-5-1)40-26-30-42(31-27-40)55-58-56(43-32-28-41(29-33-43)38-16-6-2-7-17-38)60-57(59-55)47-23-13-25-50-53(47)54-51(62-50)35-34-49-52(54)46-22-10-11-24-48(46)61(49)45-21-12-20-44(36-45)39-18-8-3-9-19-39/h1-36,49,52H
InChIKeyCFHMKTYBYMAQAU-UHFFFAOYSA-N
MW794.96 g/mol
LogP14.30
Rot. Bonds7

About 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (PubChem CID 163563825) has the molecular formula C57H38N4O and a molecular weight of 794.96 g/mol. Its IUPAC name is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.

Molecular Properties

Compound Name4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
PubChem CID163563825
Molecular FormulaC57H38N4O
Molecular Weight794.96 g/mol
Exact Mass794.30
IUPAC Name4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
SMILESC1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C57H38N4O/c1-4-14-37(15-5-1)40-26-30-42(31-27-40)55-58-56(43-32-28-41(29-33-43)38-16-6-2-7-17-38)60-57(59-55)47-23-13-25-50-53(47)54-51(62-50)35-34-49-52(54)46-22-10-11-24-48(46)61(49)45-21-12-20-44(36-45)39-18-8-3-9-19-39/h1-36,49,52H
InChIKeyCFHMKTYBYMAQAU-UHFFFAOYSA-N
XLogP14.30
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.96
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The IUPAC name of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (CID 163563825) is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.
What is the SMILES notation for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The canonical SMILES for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2cccc(-c3ccccc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21.
What is the InChIKey of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The InChIKey is CFHMKTYBYMAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4O/c1-4-14-37(15-5-1)40-26-30-42(31-27-40)55-58-56(43-32-28-41(29-33-43)38-16-6-2-7-17-38)60-57(59-55)47-23-13-25-50-53(47)54-51(62-50)35-34-49-52(54)46-22-10-11-24-48(46)61(49)45-21-12-20-44(36-45)39-18-8-3-9-19-39/h1-36,49,52H.
What are the key properties of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene has a molecular weight of 794.96 g/mol, XLogP of 14.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is sourced from PubChem (CID 163563825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).