3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole

C58H34F2N4S2 — CID 144597225

IUPAC3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6c(c7ccccc75)C=CC(c5ccc7c(c5)c5ccccc5n7-c5ccccc5)C6)n4)cc3c2c1
InChIInChI=1S/C58H34F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-28,30-32,34H,29H2
InChIKeyPXTUNUBXKBYPGZ-UHFFFAOYSA-N
MW889.07 g/mol
LogP16.22
Rot. Bonds5

About 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole

3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole (PubChem CID 144597225) has the molecular formula C58H34F2N4S2 and a molecular weight of 889.07 g/mol. Its IUPAC name is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole
PubChem CID144597225
Molecular FormulaC58H34F2N4S2
Molecular Weight889.07 g/mol
Exact Mass888.22
IUPAC Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6c(c7ccccc75)C=CC(c5ccc7c(c5)c5ccccc5n7-c5ccccc5)C6)n4)cc3c2c1
InChIInChI=1S/C58H34F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-28,30-32,34H,29H2
InChIKeyPXTUNUBXKBYPGZ-UHFFFAOYSA-N
XLogP16.22
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)pyrimidin-2-yl]carbazole
CID 118259382
3-[8-(2-methyl-1,2,7,8-tetrahydrocarbazol-9-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163785527
4-[8-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-2-yl]benzonitrile
CID 135233863
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
9-(4,6-diphenylpyrimidin-2-yl)-2-methyl-6-phenyl-1,2-dihydrocarbazole
CID 145390737
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
3-[4-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-9-phenylcarbazole
CID 167237296
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole (CID 144597225) is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole is Fc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6c(c7ccccc75)C=CC(c5ccc7c(c5)c5ccccc5n7-c5ccccc5)C6)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole?
The InChIKey is PXTUNUBXKBYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34F2N4S2/c59-37-18-24-56-46(30-37)44-27-35(16-22-54(44)65-56)48-32-49(36-17-23-55-45(28-36)47-31-38(60)19-25-57(47)66-55)62-58(61-48)64-51-13-7-4-10-40(51)42-20-14-34(29-53(42)64)33-15-21-52-43(26-33)41-11-5-6-12-50(41)63(52)39-8-2-1-3-9-39/h1-28,30-32,34H,29H2.
What are the key properties of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole has a molecular weight of 889.07 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]-1,2-dihydrocarbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 144597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).