20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C50H30N6S — CID 139303095

IUPAC20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4)c3)nc(-n3c4ccccc4c4ccc5sc6cnccc6c5c43)n2)cc1
InChIInChI=1S/C50H30N6S/c1-3-13-31(14-4-1)39-29-33(23-25-43(39)55-40-20-10-7-17-34(40)35-18-8-11-21-41(35)55)49-52-48(32-15-5-2-6-16-32)53-50(54-49)56-42-22-12-9-19-36(42)37-24-26-44-46(47(37)56)38-27-28-51-30-45(38)57-44/h1-30H
InChIKeyUZXHXLNMGFUDLC-UHFFFAOYSA-N
MW746.90 g/mol
LogP12.83
Rot. Bonds5

About 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 139303095) has the molecular formula C50H30N6S and a molecular weight of 746.90 g/mol. Its IUPAC name is 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID139303095
Molecular FormulaC50H30N6S
Molecular Weight746.90 g/mol
Exact Mass746.23
IUPAC Name20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4)c3)nc(-n3c4ccccc4c4ccc5sc6cnccc6c5c43)n2)cc1
InChIInChI=1S/C50H30N6S/c1-3-13-31(14-4-1)39-29-33(23-25-43(39)55-40-20-10-7-17-34(40)35-18-8-11-21-41(35)55)49-52-48(32-15-5-2-6-16-32)53-50(54-49)56-42-22-12-9-19-36(42)37-24-26-44-46(47(37)56)38-27-28-51-30-45(38)57-44/h1-30H
InChIKeyUZXHXLNMGFUDLC-UHFFFAOYSA-N
XLogP12.83
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170270213
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,4-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165397
9-[4-[8-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]-1-phenylcarbazole
CID 139303270
11-[2-phenyl-4-(4-phenylphenyl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 167154429
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
8-[4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 172500242
12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 164933059
12-[4-[4-(2-carbazol-9-yl-5-phenylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 139303243
9-[2-[4-[4-carbazol-9-yl-6-[4-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenyl]carbazole
CID 139303352
9-[2-[4-[4-carbazol-9-yl-6-[3-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenyl]carbazole
CID 139303815
11-(4-naphthalen-2-yl-2-phenylphenyl)-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 168835067

Frequently Asked Questions

What is the IUPAC name of 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 139303095) is 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4)c3)nc(-n3c4ccccc4c4ccc5sc6cnccc6c5c43)n2)cc1.
What is the InChIKey of 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is UZXHXLNMGFUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6S/c1-3-13-31(14-4-1)39-29-33(23-25-43(39)55-40-20-10-7-17-34(40)35-18-8-11-21-41(35)55)49-52-48(32-15-5-2-6-16-32)53-50(54-49)56-42-22-12-9-19-36(42)37-24-26-44-46(47(37)56)38-27-28-51-30-45(38)57-44/h1-30H.
What are the key properties of 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 746.90 g/mol, XLogP of 12.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 139303095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).