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

C45H28N4S — CID 171730115

IUPAC3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)n3)cc2)cc1
InChIInChI=1S/C45H28N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-27-24-34(30-14-6-2-7-15-30)28-38(39)36-25-26-37-35-18-10-11-19-40(35)50-42(37)41(36)49/h1-28H
InChIKeyPJXSKIALIPDXSA-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.00
Rot. Bonds5

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

3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171730115) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID171730115
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)n3)cc2)cc1
InChIInChI=1S/C45H28N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-27-24-34(30-14-6-2-7-15-30)28-38(39)36-25-26-37-35-18-10-11-19-40(35)50-42(37)41(36)49/h1-28H
InChIKeyPJXSKIALIPDXSA-UHFFFAOYSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 164843578
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-diphenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-1-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-naphthalen-2-yl-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 159121688
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
5-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 146263527
9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-1-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylcarbazole
CID 142568485
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 171730115) is 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7sc6c54)n3)cc2)cc1.
What is the InChIKey of 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PJXSKIALIPDXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-27-24-34(30-14-6-2-7-15-30)28-38(39)36-25-26-37-35-18-10-11-19-40(35)50-42(37)41(36)49/h1-28H.
What are the key properties of 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 656.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171730115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).