12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole

C51H30N4OS — CID 164933059

IUPAC12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-12-32(13-4-1)36-18-11-20-42-46(36)39-27-26-35(30-43(39)56-42)31-22-24-34(25-23-31)50-52-49(33-14-5-2-6-15-33)53-51(54-50)55-41-19-9-7-16-37(41)38-28-29-45-47(48(38)55)40-17-8-10-21-44(40)57-45/h1-30H
InChIKeyJZZWGZUHZLXQRE-UHFFFAOYSA-N
MW746.90 g/mol
LogP13.90
Rot. Bonds5

About 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole

12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 164933059) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID164933059
Molecular FormulaC51H30N4OS
Molecular Weight746.90 g/mol
Exact Mass746.21
IUPAC Name12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-12-32(13-4-1)36-18-11-20-42-46(36)39-27-26-35(30-43(39)56-42)31-22-24-34(25-23-31)50-52-49(33-14-5-2-6-15-33)53-51(54-50)55-41-19-9-7-16-37(41)38-28-29-45-47(48(38)55)40-17-8-10-21-44(40)57-45/h1-30H
InChIKeyJZZWGZUHZLXQRE-UHFFFAOYSA-N
XLogP13.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164932940
9-[4-(7-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166952562
11-(3-phenylphenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164758341
11-(4-phenylphenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164758383
12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 164933118
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158544
1-(1,7-diphenyldibenzofuran-3-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 167309658
9-[4-carbazol-9-yl-6-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 163467977
9-[4-phenyl-6-[4-[3-(8-phenyldibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-[4-[3-(9-phenyldibenzothiophen-2-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-[4-[3-(9-phenyldibenzothiophen-3-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 158411014
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
2-phenyl-9-[4-phenyl-6-[3-(7-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 167292938
9-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]carbazole;9-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;4-phenyl-9-[4-(9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 161421501

Frequently Asked Questions

What is the IUPAC name of 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole (CID 164933059) is 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)cc3)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)n2)cc1.
What is the InChIKey of 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is JZZWGZUHZLXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-12-32(13-4-1)36-18-11-20-42-46(36)39-27-26-35(30-43(39)56-42)31-22-24-34(25-23-31)50-52-49(33-14-5-2-6-15-33)53-51(54-50)55-41-19-9-7-16-37(41)38-28-29-45-47(48(38)55)40-17-8-10-21-44(40)57-45/h1-30H.
What are the key properties of 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-phenyl-6-[4-(9-phenyldibenzofuran-3-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 164933059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).