20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

C52H32N6 — CID 90432551

IUPAC20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5c5nc6ccccc6n75)cc4)c3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-14-34(15-4-1)49-54-50(35-16-5-2-6-17-35)56-51(55-49)37-19-13-18-36(30-37)33-26-28-38(29-27-33)57-45-24-11-9-21-40(45)43-32-48-42(31-47(43)57)39-20-7-8-22-41(39)52-53-44-23-10-12-25-46(44)58(48)52/h1-32H
InChIKeyXYABEHRZSWOUOR-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.74
Rot. Bonds5

About 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 90432551) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
PubChem CID90432551
Molecular FormulaC52H32N6
Molecular Weight740.87 g/mol
Exact Mass740.27
IUPAC Name20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5c5nc6ccccc6n75)cc4)c3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-14-34(15-4-1)49-54-50(35-16-5-2-6-17-35)56-51(55-49)37-19-13-18-36(30-37)33-26-28-38(29-27-33)57-45-24-11-9-21-40(45)43-32-48-42(31-47(43)57)39-20-7-8-22-41(39)52-53-44-23-10-12-25-46(44)58(48)52/h1-32H
InChIKeyXYABEHRZSWOUOR-UHFFFAOYSA-N
XLogP12.74
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene with MolForge

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Related Compounds

20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
CID 90432043
9-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155156244
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 118508799
11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 165079921
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4-phenylphenyl)carbazole
CID 135144167
9-[4-[4-[3-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 158533687
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 139481204
9-[4-[4-[3-[3-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 58943500
26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432303
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
7-(4-phenylphenyl)-5-[4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 156556458
20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432832

Frequently Asked Questions

What is the IUPAC name of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (CID 90432551) is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5c5nc6ccccc6n75)cc4)c3)n2)cc1.
What is the InChIKey of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The InChIKey is XYABEHRZSWOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-3-14-34(15-4-1)49-54-50(35-16-5-2-6-17-35)56-51(55-49)37-19-13-18-36(30-37)33-26-28-38(29-27-33)57-45-24-11-9-21-40(45)43-32-48-42(31-47(43)57)39-20-7-8-22-41(39)52-53-44-23-10-12-25-46(44)58(48)52/h1-32H.
What are the key properties of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 740.87 g/mol, XLogP of 12.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 90432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).