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

C44H24N6S2 — CID 170407101

IUPAC12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cncc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)c1
InChIInChI=1S/C44H24N6S2/c1-5-15-34-26(11-1)30-19-21-32-28-13-3-7-17-36(28)51-40(32)38(30)49(34)43-46-42(25-10-9-23-45-24-25)47-44(48-43)50-35-16-6-2-12-27(35)31-20-22-33-29-14-4-8-18-37(29)52-41(33)39(31)50/h1-24H
InChIKeySEQQUWOFBYEQRG-UHFFFAOYSA-N
MW700.85 g/mol
LogP11.86
Rot. Bonds3

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

12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170407101) has the molecular formula C44H24N6S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID170407101
Molecular FormulaC44H24N6S2
Molecular Weight700.85 g/mol
Exact Mass700.15
IUPAC Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1cncc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)c1
InChIInChI=1S/C44H24N6S2/c1-5-15-34-26(11-1)30-19-21-32-28-13-3-7-17-36(28)51-40(32)38(30)49(34)43-46-42(25-10-9-23-45-24-25)47-44(48-43)50-35-16-6-2-12-27(35)31-20-22-33-29-14-4-8-18-37(29)52-41(33)39(31)50/h1-24H
InChIKeySEQQUWOFBYEQRG-UHFFFAOYSA-N
XLogP11.86
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

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-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122525298
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 163676528
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 138639339
12-[4-(1-phenyldibenzothiophen-3-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932975
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 158189684

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 170407101) is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1cncc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)n2)c1.
What is the InChIKey of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is SEQQUWOFBYEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6S2/c1-5-15-34-26(11-1)30-19-21-32-28-13-3-7-17-36(28)51-40(32)38(30)49(34)43-46-42(25-10-9-23-45-24-25)47-44(48-43)50-35-16-6-2-12-27(35)31-20-22-33-29-14-4-8-18-37(29)52-41(33)39(31)50/h1-24H.
What are the key properties of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 700.85 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170407101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).