18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C42H24N4OS — CID 177085872

IUPAC18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc4ccc5sc6ccc7oc(-c8ccccc8)nc7c6c5c4c3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-11-27(12-4-1)39-44-40(46-41(45-39)31-17-9-15-25-10-7-8-16-30(25)31)29-19-18-26-20-22-34-36(32(26)24-29)37-35(48-34)23-21-33-38(37)43-42(47-33)28-13-5-2-6-14-28/h1-24H
InChIKeyMQYJKBDMRKYIQJ-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.36
Rot. Bonds4

About 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177085872) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
PubChem CID177085872
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc4ccc5sc6ccc7oc(-c8ccccc8)nc7c6c5c4c3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C42H24N4OS/c1-3-11-27(12-4-1)39-44-40(46-41(45-39)31-17-9-15-25-10-7-8-16-30(25)31)29-19-18-26-20-22-34-36(32(26)24-29)37-35(48-34)23-21-33-38(37)43-42(47-33)28-13-5-2-6-14-28/h1-24H
InChIKeyMQYJKBDMRKYIQJ-UHFFFAOYSA-N
XLogP11.36
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene with MolForge

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Related Compounds

18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086206
18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086052
18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086256
18-[4-(4-carbazol-9-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086167
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177086411
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085870
16-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086323
5-phenyl-18-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086271
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole
CID 170122475
2-dibenzofuran-2-yl-7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411414
5-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086097
16-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177086066

Frequently Asked Questions

What is the IUPAC name of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The IUPAC name of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177085872) is 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.
What is the SMILES notation for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The canonical SMILES for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is c1ccc(-c2nc(-c3ccc4ccc5sc6ccc7oc(-c8ccccc8)nc7c6c5c4c3)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The InChIKey is MQYJKBDMRKYIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4OS/c1-3-11-27(12-4-1)39-44-40(46-41(45-39)31-17-9-15-25-10-7-8-16-30(25)31)29-19-18-26-20-22-34-36(32(26)24-29)37-35(48-34)23-21-33-38(37)43-42(47-33)28-13-5-2-6-14-28/h1-24H.
What are the key properties of 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene has a molecular weight of 632.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).