20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C37H22N6O — CID 139525034

IUPAC20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ncncc5c5ccc6oc7ccccc7c6c54)cc3)n2)cc1
InChIInChI=1S/C37H22N6O/c1-3-9-23(10-4-1)34-40-35(24-11-5-2-6-12-24)42-36(41-34)25-15-17-26(18-16-25)43-33-27(29-21-38-22-39-37(29)43)19-20-31-32(33)28-13-7-8-14-30(28)44-31/h1-22H
InChIKeyAJMYAAZCKRFXPV-UHFFFAOYSA-N
MW566.62 g/mol
LogP8.66
Rot. Bonds4

About 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 139525034) has the molecular formula C37H22N6O and a molecular weight of 566.62 g/mol. Its IUPAC name is 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID139525034
Molecular FormulaC37H22N6O
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ncncc5c5ccc6oc7ccccc7c6c54)cc3)n2)cc1
InChIInChI=1S/C37H22N6O/c1-3-9-23(10-4-1)34-40-35(24-11-5-2-6-12-24)42-36(41-34)25-15-17-26(18-16-25)43-33-27(29-21-38-22-39-37(29)43)19-20-31-32(33)28-13-7-8-14-30(28)44-31/h1-22H
InChIKeyAJMYAAZCKRFXPV-UHFFFAOYSA-N
XLogP8.66
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(4-phenylphenyl)-[1]benzofuro[3,2-a]carbazole
CID 163629204
12-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164954211
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
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 176837422
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
1-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163904282
12-dibenzofuran-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 139497007
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-a]carbazole
CID 146976667
12-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163960395
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
12-[3-[4,6-bis[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 126630971
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 129141729

Frequently Asked Questions

What is the IUPAC name of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 139525034) is 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ncncc5c5ccc6oc7ccccc7c6c54)cc3)n2)cc1.
What is the InChIKey of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is AJMYAAZCKRFXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6O/c1-3-9-23(10-4-1)34-40-35(24-11-5-2-6-12-24)42-36(41-34)25-15-17-26(18-16-25)43-33-27(29-21-38-22-39-37(29)43)19-20-31-32(33)28-13-7-8-14-30(28)44-31/h1-22H.
What are the key properties of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 566.62 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 139525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).