17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene

C45H28N4S — CID 134369892

IUPAC17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5sc6ccccc6c5-c5c4ccc4ccccc54)c3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)42-41(36-23-10-12-25-39(36)50-42)40-34-21-8-7-14-29(34)26-27-38(40)49/h1-28H
InChIKeyQNBLSETYKWDDJB-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.36
Rot. Bonds4

About 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene

17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene (PubChem CID 134369892) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene.

Molecular Properties

Compound Name17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
PubChem CID134369892
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5sc6ccccc6c5-c5c4ccc4ccccc54)c3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)42-41(36-23-10-12-25-39(36)50-42)40-34-21-8-7-14-29(34)26-27-38(40)49/h1-28H
InChIKeyQNBLSETYKWDDJB-UHFFFAOYSA-N
XLogP12.36
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene with MolForge

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Related Compounds

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369823
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
CID 134369887
12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158271052
12-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3,8-diphenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170183699
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
14-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-18,25-diazaheptacyclo[16.11.1.02,11.03,8.012,17.019,24.026,30]triaconta-1(30),2(11),3,5,7,9,12(17),13,15,19,21,23,26,28-tetradecaene
CID 155183191
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
CID 118363438
8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369883
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenyl-12-(3-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170183716
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,18,20-triazaheptacyclo[17.11.0.02,11.03,8.012,17.021,30.022,27]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
CID 146390402
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenoxazin-10-ylphenoxazine
CID 163735703

Frequently Asked Questions

What is the IUPAC name of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The IUPAC name of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene (CID 134369892) is 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene.
What is the SMILES notation for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The canonical SMILES for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5sc6ccccc6c5-c5c4ccc4ccccc54)c3)n2)cc1.
What is the InChIKey of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
The InChIKey is QNBLSETYKWDDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)32-19-13-20-33(28-32)49-37-24-11-9-22-35(37)42-41(36-23-10-12-25-39(36)50-42)40-34-21-8-7-14-29(34)26-27-38(40)49/h1-28H.
What are the key properties of 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene?
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene has a molecular weight of 656.81 g/mol, XLogP of 12.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene is sourced from PubChem (CID 134369892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).