12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole

C46H30N4 — CID 121385306

IUPAC12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)cc2)cc1
InChIInChI=1S/C46H30N4/c1-4-14-31(15-5-1)32-24-26-35(27-25-32)49-41-22-12-10-20-36(41)38-28-29-39-37-21-11-13-23-42(37)50(45(39)44(38)49)43-30-40(33-16-6-2-7-17-33)47-46(48-43)34-18-8-3-9-19-34/h1-30H
InChIKeyJTWUWCQJSLCSMK-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.67
Rot. Bonds5

About 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole

12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 121385306) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
PubChem CID121385306
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)cc2)cc1
InChIInChI=1S/C46H30N4/c1-4-14-31(15-5-1)32-24-26-35(27-25-32)49-41-22-12-10-20-36(41)38-28-29-39-37-21-11-13-23-42(37)50(45(39)44(38)49)43-30-40(33-16-6-2-7-17-33)47-46(48-43)34-18-8-3-9-19-34/h1-30H
InChIKeyJTWUWCQJSLCSMK-UHFFFAOYSA-N
XLogP11.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 174179607
12-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 159277893
11-(3-phenylphenyl)-12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 121385294
9-(2,6-diphenylpyrimidin-4-yl)-25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667464
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 90085719
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;11-phenyl-12-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[2,3-a]carbazole;11-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 161434271
11-(3-phenylphenyl)-12-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]indolo[2,3-a]carbazole;11-(3-phenylphenyl)-12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole;11-(3-phenylphenyl)-12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-a]carbazole;11-(3-phenylphenyl)-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 162151887
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole (CID 121385306) is 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole.
What is the SMILES notation for 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The canonical SMILES for 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5c43)cc2)cc1.
What is the InChIKey of 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The InChIKey is JTWUWCQJSLCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-14-31(15-5-1)32-24-26-35(27-25-32)49-41-22-12-10-20-36(41)38-28-29-39-37-21-11-13-23-42(37)50(45(39)44(38)49)43-30-40(33-16-6-2-7-17-33)47-46(48-43)34-18-8-3-9-19-34/h1-30H.
What are the key properties of 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 638.77 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 121385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).