12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole

C46H28N4S — CID 118888286

IUPAC12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)37-28-38(35-21-13-25-42-43(35)36-20-9-12-24-41(36)51-42)48-46(47-37)50-40-23-11-8-19-32(40)34-27-26-33-31-18-7-10-22-39(31)49(44(33)45(34)50)30-16-5-2-6-17-30/h1-28H
InChIKeyAZZUYNFVMLBBAQ-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole

12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole (PubChem CID 118888286) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
PubChem CID118888286
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)37-28-38(35-21-13-25-42-43(35)36-20-9-12-24-41(36)51-42)48-46(47-37)50-40-23-11-8-19-32(40)34-27-26-33-31-18-7-10-22-39(31)49(44(33)45(34)50)30-16-5-2-6-17-30/h1-28H
InChIKeyAZZUYNFVMLBBAQ-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)carbazole
CID 118154625
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-14-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-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-14-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 160639812
11-dibenzothiophen-2-yl-12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-a]carbazole
CID 121385337
9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635079
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
12-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888288
12-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168896
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-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019
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
11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385334

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole?
The IUPAC name of 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole (CID 118888286) is 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole?
The canonical SMILES for 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole is c1ccc(-c2cc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.
What is the InChIKey of 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole?
The InChIKey is AZZUYNFVMLBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-14-29(15-4-1)37-28-38(35-21-13-25-42-43(35)36-20-9-12-24-41(36)51-42)48-46(47-37)50-40-23-11-8-19-32(40)34-27-26-33-31-18-7-10-22-39(31)49(44(33)45(34)50)30-16-5-2-6-17-30/h1-28H.
What are the key properties of 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole?
12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 118888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).