12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole

C49H28N4S2 — CID 154968575

IUPAC12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4sc5ccc(-n6c7ccccc7c7ccc8sc9ccccc9c8c76)cc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4S2/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)37-28-43-44(34-19-8-7-17-32(34)37)38-27-31(23-25-41(38)55-43)53-39-21-11-9-18-33(39)35-24-26-42-45(46(35)53)36-20-10-12-22-40(36)54-42/h1-28H
InChIKeyAOAWZCZQIGFCDR-UHFFFAOYSA-N
MW736.93 g/mol
LogP13.86
Rot. Bonds4

About 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole

12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 154968575) has the molecular formula C49H28N4S2 and a molecular weight of 736.93 g/mol. Its IUPAC name is 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID154968575
Molecular FormulaC49H28N4S2
Molecular Weight736.93 g/mol
Exact Mass736.18
IUPAC Name12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4sc5ccc(-n6c7ccccc7c7ccc8sc9ccccc9c8c76)cc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4S2/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)37-28-43-44(34-19-8-7-17-32(34)37)38-27-31(23-25-41(38)55-43)53-39-21-11-9-18-33(39)35-24-26-42-45(46(35)53)36-20-10-12-22-40(36)54-42/h1-28H
InChIKeyAOAWZCZQIGFCDR-UHFFFAOYSA-N
XLogP13.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.93
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-2-yl]carbazole
CID 169010773
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158122781
12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 165165923
12-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole;12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 159601446
9-carbazol-9-yl-12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;10-carbazol-9-yl-12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 160673598

Frequently Asked Questions

What is the IUPAC name of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole (CID 154968575) is 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4sc5ccc(-n6c7ccccc7c7ccc8sc9ccccc9c8c76)cc5c4c4ccccc34)n2)cc1.
What is the InChIKey of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is AOAWZCZQIGFCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4S2/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)37-28-43-44(34-19-8-7-17-32(34)37)38-27-31(23-25-41(38)55-43)53-39-21-11-9-18-33(39)35-24-26-42-45(46(35)53)36-20-10-12-22-40(36)54-42/h1-28H.
What are the key properties of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 736.93 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 154968575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).