7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole

C49H28N4OS — CID 167554675

IUPAC7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7cc8c(cc76)sc6ccccc68)cc5oc4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)40-27-39-34-24-23-31(25-43(34)54-46(39)36-20-8-7-17-32(36)40)53-41-21-11-9-18-33(41)37-26-38-35-19-10-12-22-44(35)55-45(38)28-42(37)53/h1-28H
InChIKeyIZFXVNWYVIPEQO-UHFFFAOYSA-N
MW720.86 g/mol
LogP13.39
Rot. Bonds4

About 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole

7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 167554675) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID167554675
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7cc8c(cc76)sc6ccccc68)cc5oc4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)40-27-39-34-24-23-31(25-43(34)54-46(39)36-20-8-7-17-32(36)40)53-41-21-11-9-18-33(41)37-26-38-35-19-10-12-22-44(35)55-45(38)28-42(37)53/h1-28H
InChIKeyIZFXVNWYVIPEQO-UHFFFAOYSA-N
XLogP13.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]carbazole
CID 167549147
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
CID 167562279
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzofuro[3,2-c]carbazole;7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole;5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
CID 167610683
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole;9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-2-phenylcarbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 167691849
9-carbazol-9-yl-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 155006788
9-[7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-3-yl]carbazole
CID 169010650
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-3-yl]carbazole
CID 169011026
9-[8-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-3-yl]carbazole
CID 169011633
9-[7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzothiophen-3-yl]carbazole
CID 169010783
1-dibenzofuran-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole;7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165003671
9-[6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]pyrido[2,3-b]indole
CID 156577740
4-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 163887704

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole (CID 167554675) is 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7cc8c(cc76)sc6ccccc68)cc5oc4c4ccccc34)n2)cc1.
What is the InChIKey of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is IZFXVNWYVIPEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)40-27-39-34-24-23-31(25-43(34)54-46(39)36-20-8-7-17-32(36)40)53-41-21-11-9-18-33(41)37-26-38-35-19-10-12-22-44(35)55-45(38)28-42(37)53/h1-28H.
What are the key properties of 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole?
7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 720.86 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 167554675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).