5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C45H26N4O2 — CID 177106443

IUPAC5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)c5cccc8c5n7-c5c(cccc5O6)O8)c4)c3)n2)cc1
InChIInChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)32-18-8-16-30(24-32)29-15-7-17-31(23-29)33-25-35-34-19-9-20-36-40(34)49-41(35)39(26-33)51-38-22-10-21-37(50-36)42(38)49/h1-26H
InChIKeyUROGRUFFMHBOHG-UHFFFAOYSA-N
MW654.73 g/mol
LogP11.52
Rot. Bonds5

About 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 177106443) has the molecular formula C45H26N4O2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID177106443
Molecular FormulaC45H26N4O2
Molecular Weight654.73 g/mol
Exact Mass654.21
IUPAC Name5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)c5cccc8c5n7-c5c(cccc5O6)O8)c4)c3)n2)cc1
InChIInChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)32-18-8-16-30(24-32)29-15-7-17-31(23-29)33-25-35-34-19-9-20-36-40(34)49-41(35)39(26-33)51-38-22-10-21-37(50-36)42(38)49/h1-26H
InChIKeyUROGRUFFMHBOHG-UHFFFAOYSA-N
XLogP11.52
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 142461178
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 146992851
10-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 171748647
5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612471
2,4-diphenyl-6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3,5-triazine
CID 122470021
2,4-diphenyl-6-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606672
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311586
5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 138612489
2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 153293342
5-[3-[3-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967954
6-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162486868
12-[4-(3-phenylphenyl)phenyl]-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 163977496

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 177106443) is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cc6c7c(c5)c5cccc8c5n7-c5c(cccc5O6)O8)c4)c3)n2)cc1.
What is the InChIKey of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is UROGRUFFMHBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)32-18-8-16-30(24-32)29-15-7-17-31(23-29)33-25-35-34-19-9-20-36-40(34)49-41(35)39(26-33)51-38-22-10-21-37(50-36)42(38)49/h1-26H.
What are the key properties of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 654.73 g/mol, XLogP of 11.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 177106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).