6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole

C36H23N3S — CID 118228677

IUPAC6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sccc6ccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H23N3S/c1-3-10-24(11-4-1)30-23-31(38-36(37-30)26-12-5-2-6-13-26)27-14-9-15-28(22-27)39-32-17-8-7-16-29(32)34-33(39)19-18-25-20-21-40-35(25)34/h1-23H
InChIKeySBXWLGRCPLLXCO-UHFFFAOYSA-N
MW529.67 g/mol
LogP9.79
Rot. Bonds4

About 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole (PubChem CID 118228677) has the molecular formula C36H23N3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole.

Molecular Properties

Compound Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
PubChem CID118228677
Molecular FormulaC36H23N3S
Molecular Weight529.67 g/mol
Exact Mass529.16
IUPAC Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sccc6ccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H23N3S/c1-3-10-24(11-4-1)30-23-31(38-36(37-30)26-12-5-2-6-13-26)27-14-9-15-28(22-27)39-32-17-8-7-16-29(32)34-33(39)19-18-25-20-21-40-35(25)34/h1-23H
InChIKeySBXWLGRCPLLXCO-UHFFFAOYSA-N
XLogP9.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(2,6-dipyridin-4-ylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
CID 118229357
6-[3-[4-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]carbazole
CID 118229434
2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]thieno[3,2-c]carbazole
CID 158520194
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
CID 139551583
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158955537
25-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 168757693
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169037518
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122551002
9-(4,6-diphenylpyrimidin-2-yl)-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenylpyrimidin-2-yl)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159568405
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole
CID 118229469

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole?
The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole (CID 118228677) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole.
What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole?
The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sccc6ccc54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole?
The InChIKey is SBXWLGRCPLLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S/c1-3-10-24(11-4-1)30-23-31(38-36(37-30)26-12-5-2-6-13-26)27-14-9-15-28(22-27)39-32-17-8-7-16-29(32)34-33(39)19-18-25-20-21-40-35(25)34/h1-23H.
What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole?
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole has a molecular weight of 529.67 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole is sourced from PubChem (CID 118228677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).