12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole

C52H28F2N4S2 — CID 163673422

IUPAC12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
SMILESFc1cccc2c1sc1c(-c3cc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cccc12
InChIInChI=1S/C52H28F2N4S2/c53-40-22-10-18-36-34-16-8-20-38(48(34)59-50(36)40)42-28-43(39-21-9-17-35-37-19-11-23-41(54)51(37)60-49(35)39)56-52(55-42)58-45-25-7-5-15-31(45)33-27-26-32-30-14-4-6-24-44(30)57(46(32)47(33)58)29-12-2-1-3-13-29/h1-28H
InChIKeyJENZYBCDRLOYCP-UHFFFAOYSA-N
MW810.95 g/mol
LogP15.02
Rot. Bonds4

About 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole

12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 163673422) has the molecular formula C52H28F2N4S2 and a molecular weight of 810.95 g/mol. Its IUPAC name is 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
PubChem CID163673422
Molecular FormulaC52H28F2N4S2
Molecular Weight810.95 g/mol
Exact Mass810.17
IUPAC Name12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
SMILESFc1cccc2c1sc1c(-c3cc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cccc12
InChIInChI=1S/C52H28F2N4S2/c53-40-22-10-18-36-34-16-8-20-38(48(34)59-50(36)40)42-28-43(39-21-9-17-35-37-19-11-23-41(54)51(37)60-49(35)39)56-52(55-42)58-45-25-7-5-15-31(45)33-27-26-32-30-14-4-6-24-44(30)57(46(32)47(33)58)29-12-2-1-3-13-29/h1-28H
InChIKeyJENZYBCDRLOYCP-UHFFFAOYSA-N
XLogP15.02
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole?
The IUPAC name of 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 163673422) is 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole?
The canonical SMILES for 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole is Fc1cccc2c1sc1c(-c3cc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cccc12.
What is the InChIKey of 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole?
The InChIKey is JENZYBCDRLOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F2N4S2/c53-40-22-10-18-36-34-16-8-20-38(48(34)59-50(36)40)42-28-43(39-21-9-17-35-37-19-11-23-41(54)51(37)60-49(35)39)56-52(55-42)58-45-25-7-5-15-31(45)33-27-26-32-30-14-4-6-24-44(30)57(46(32)47(33)58)29-12-2-1-3-13-29/h1-28H.
What are the key properties of 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole?
12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 810.95 g/mol, XLogP of 15.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,6-bis(6-fluorodibenzothiophen-4-yl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 163673422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).