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

C52H32N4S — CID 121385334

IUPAC11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c54)c3)n2)cc1
InChIInChI=1S/C52H32N4S/c1-3-14-33(15-4-1)44-32-45(34-16-5-2-6-17-34)54-52(53-44)35-18-13-19-36(30-35)55-46-23-10-7-20-38(46)41-27-28-42-39-21-8-11-24-47(39)56(51(42)50(41)55)37-26-29-49-43(31-37)40-22-9-12-25-48(40)57-49/h1-32H
InChIKeyUAUMHPFJRWWEGS-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.04
Rot. Bonds5

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

11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole (PubChem CID 121385334) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole.

Molecular Properties

Compound Name11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
PubChem CID121385334
Molecular FormulaC52H32N4S
Molecular Weight744.92 g/mol
Exact Mass744.23
IUPAC Name11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c54)c3)n2)cc1
InChIInChI=1S/C52H32N4S/c1-3-14-33(15-4-1)44-32-45(34-16-5-2-6-17-34)54-52(53-44)35-18-13-19-36(30-35)55-46-23-10-7-20-38(46)41-27-28-42-39-21-8-11-24-47(39)56(51(42)50(41)55)37-26-29-49-43(31-37)40-22-9-12-25-48(40)57-49/h1-32H
InChIKeyUAUMHPFJRWWEGS-UHFFFAOYSA-N
XLogP14.04
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-dibenzothiophen-2-yl-12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-a]carbazole
CID 121385337
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
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
9-dibenzothiophen-2-yl-2-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 139555195
12-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 147484306
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 166591679
12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165566
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
CID 163483112
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 90085719
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 159887916
22-dibenzothiophen-2-yl-9-phenyl-8,22,30-triazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7,9,11(30),12,14,16(29),17(28),18,20,23,25-pentadecaene
CID 138602769

Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole?
The IUPAC name of 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole (CID 121385334) is 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole.
What is the SMILES notation for 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole?
The canonical SMILES for 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c54)c3)n2)cc1.
What is the InChIKey of 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole?
The InChIKey is UAUMHPFJRWWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-3-14-33(15-4-1)44-32-45(34-16-5-2-6-17-34)54-52(53-44)35-18-13-19-36(30-35)55-46-23-10-7-20-38(46)41-27-28-42-39-21-8-11-24-47(39)56(51(42)50(41)55)37-26-29-49-43(31-37)40-22-9-12-25-48(40)57-49/h1-32H.
What are the key properties of 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole?
11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole has a molecular weight of 744.92 g/mol, XLogP of 14.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole is sourced from PubChem (CID 121385334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).