3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene

C50H32N4OS — CID 163671691

IUPAC3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(N5c6ccccc6Oc6c5c5c(c7ccccc67)-c6ccccc6SC5)cc4)c3)n2)cc1
InChIInChI=1S/C50H32N4OS/c1-3-14-33(15-4-1)48-51-49(34-16-5-2-6-17-34)53-50(52-48)36-19-13-18-35(30-36)32-26-28-37(29-27-32)54-42-23-10-11-24-43(42)55-47-39-21-8-7-20-38(39)45-40-22-9-12-25-44(40)56-31-41(45)46(47)54/h1-30H,31H2
InChIKeyJDCORTJENVJUCV-UHFFFAOYSA-N
MW736.90 g/mol
LogP13.54
Rot. Bonds5

About 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene

3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene (PubChem CID 163671691) has the molecular formula C50H32N4OS and a molecular weight of 736.90 g/mol. Its IUPAC name is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene.

Molecular Properties

Compound Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene
PubChem CID163671691
Molecular FormulaC50H32N4OS
Molecular Weight736.90 g/mol
Exact Mass736.23
IUPAC Name3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(N5c6ccccc6Oc6c5c5c(c7ccccc67)-c6ccccc6SC5)cc4)c3)n2)cc1
InChIInChI=1S/C50H32N4OS/c1-3-14-33(15-4-1)48-51-49(34-16-5-2-6-17-34)53-50(52-48)36-19-13-18-35(30-36)32-26-28-37(29-27-32)54-42-23-10-11-24-43(42)55-47-39-21-8-7-20-38(39)45-40-22-9-12-25-44(40)56-31-41(45)46(47)54/h1-30H,31H2
InChIKeyJDCORTJENVJUCV-UHFFFAOYSA-N
XLogP13.54
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene with MolForge

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Related Compounds

10-[6,8-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenoxazine
CID 129290744
10-[4-[4-(9,9-Dinaphthalen-2-ylxanthen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 163674287
10-(4-Butylphenyl)-3-[4-[4-(4-dodecylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7-methylphenoxazine
CID 68184267
3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylphenoxazine
CID 71007165
3-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenylphenoxazine
CID 71007169
14-[4,6-Bis[3-[3,5-bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 88889348
14-[4-[3-[3,5-Bis(3-naphthalen-1-ylphenyl)phenyl]phenyl]-6-(3-methylphenyl)-1,3,5-triazin-2-yl]-10,10-dimethyl-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 89432863
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenoxazine
CID 118472978
3-[4-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylphenoxazine
CID 118472983
3-Dibenzothiophen-2-yl-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
CID 118528302
10-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(10-phenylphenothiazin-3-yl)phenoxazine
CID 118528360
3-(9,9-Dimethyl-10-phenylacridin-2-yl)-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
CID 118528363

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene?
The IUPAC name of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene (CID 163671691) is 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene.
What is the SMILES notation for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene?
The canonical SMILES for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(N5c6ccccc6Oc6c5c5c(c7ccccc67)-c6ccccc6SC5)cc4)c3)n2)cc1.
What is the InChIKey of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene?
The InChIKey is JDCORTJENVJUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4OS/c1-3-14-33(15-4-1)48-51-49(34-16-5-2-6-17-34)53-50(52-48)36-19-13-18-35(30-36)32-26-28-37(29-27-32)54-42-23-10-11-24-43(42)55-47-39-21-8-7-20-38(39)45-40-22-9-12-25-44(40)56-31-41(45)46(47)54/h1-30H,31H2.
What are the key properties of 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene?
3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene has a molecular weight of 736.90 g/mol, XLogP of 13.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-oxa-25-thia-3-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2(11),4,6,8,12,14,16,19,21,23-undecaene is sourced from PubChem (CID 163671691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).