18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one

C37H22N6O — CID 165126136

IUPAC18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one
SMILESO=c1c2ccccc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C37H22N6O/c44-36-26-18-8-7-17-25(26)31-32(27-19-9-11-21-29(27)42-30-22-12-10-20-28(30)38-35(31)42)43(36)37-40-33(23-13-3-1-4-14-23)39-34(41-37)24-15-5-2-6-16-24/h1-22H
InChIKeyXGTUEBGHGJMPIV-UHFFFAOYSA-N
MW566.62 g/mol
LogP7.62
Rot. Bonds3

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one (PubChem CID 165126136) has the molecular formula C37H22N6O and a molecular weight of 566.62 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one.

Molecular Properties

Compound Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one
PubChem CID165126136
Molecular FormulaC37H22N6O
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one
SMILESO=c1c2ccccc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C37H22N6O/c44-36-26-18-8-7-17-25(26)31-32(27-19-9-11-21-29(27)42-30-22-12-10-20-28(30)38-35(31)42)43(36)37-40-33(23-13-3-1-4-14-23)39-34(41-37)24-15-5-2-6-16-24/h1-22H
InChIKeyXGTUEBGHGJMPIV-UHFFFAOYSA-N
XLogP7.62
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one with MolForge

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Related Compounds

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaene-19-thione
CID 165126015
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-iodophenyl]-18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20(25),21,23-undecaen-19-one
CID 165126186
25-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,19,21,23-undecaen-18-one
CID 165126070
5-(2-phenylquinazolin-4-yl)benzimidazolo[1,2-a]quinoxalin-6-one
CID 146639211
19-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432796
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylindolo[2,3-c]isoquinolin-5-one
CID 155152609
27-(6-phenyl-2-pyridinyl)-3,10,27-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432087
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[1,2-c]quinazolin-6-one
CID 155120301
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one
CID 165126102

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one?
The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one (CID 165126136) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one.
What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one?
The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one is O=c1c2ccccc2c2c(c3ccccc3n3c4ccccc4nc23)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one?
The InChIKey is XGTUEBGHGJMPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6O/c44-36-26-18-8-7-17-25(26)31-32(27-19-9-11-21-29(27)42-30-22-12-10-20-28(30)38-35(31)42)43(36)37-40-33(23-13-3-1-4-14-23)39-34(41-37)24-15-5-2-6-16-24/h1-22H.
What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one?
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one has a molecular weight of 566.62 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,20,22,24-undecaen-19-one is sourced from PubChem (CID 165126136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).