5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole

C52H23F9N4O — CID 145186317

IUPAC5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole
SMILESFc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccc5c4oc4ccc(-n6c7ccccc7c7c8ccccc8n(-c8c(F)c(F)c(F)c(F)c8F)c76)cc45)c32)c(F)c(F)c1F
InChIInChI=1S/C52H23F9N4O/c53-31-23-37(42(55)43(56)41(31)54)64-34-17-7-3-12-28(34)40-27-11-2-6-16-33(27)63(52(40)64)36-19-9-14-25-30-22-24(20-21-38(30)66-50(25)36)62-32-15-5-1-10-26(32)39-29-13-4-8-18-35(29)65(51(39)62)49-47(60)45(58)44(57)46(59)48(49)61/h1-23H
InChIKeyRKHMEUGWOTWOFQ-UHFFFAOYSA-N
MW890.77 g/mol
LogP14.92
Rot. Bonds4

About 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole

5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole (PubChem CID 145186317) has the molecular formula C52H23F9N4O and a molecular weight of 890.77 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole
PubChem CID145186317
Molecular FormulaC52H23F9N4O
Molecular Weight890.77 g/mol
Exact Mass890.17
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole
SMILESFc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccc5c4oc4ccc(-n6c7ccccc7c7c8ccccc8n(-c8c(F)c(F)c(F)c(F)c8F)c76)cc45)c32)c(F)c(F)c1F
InChIInChI=1S/C52H23F9N4O/c53-31-23-37(42(55)43(56)41(31)54)64-34-17-7-3-12-28(34)40-27-11-2-6-16-33(27)63(52(40)64)36-19-9-14-25-30-22-24(20-21-38(30)66-50(25)36)62-32-15-5-1-10-26(32)39-29-13-4-8-18-35(29)65(51(39)62)49-47(60)45(58)44(57)46(59)48(49)61/h1-23H
InChIKeyRKHMEUGWOTWOFQ-UHFFFAOYSA-N
XLogP14.92
TPSA32.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.77
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole (CID 145186317) is 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole is Fc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccc5c4oc4ccc(-n6c7ccccc7c7c8ccccc8n(-c8c(F)c(F)c(F)c(F)c8F)c76)cc45)c32)c(F)c(F)c1F.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole?
The InChIKey is RKHMEUGWOTWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H23F9N4O/c53-31-23-37(42(55)43(56)41(31)54)64-34-17-7-3-12-28(34)40-27-11-2-6-16-33(27)63(52(40)64)36-19-9-14-25-30-22-24(20-21-38(30)66-50(25)36)62-32-15-5-1-10-26(32)39-29-13-4-8-18-35(29)65(51(39)62)49-47(60)45(58)44(57)46(59)48(49)61/h1-23H.
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole?
5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole has a molecular weight of 890.77 g/mol, XLogP of 14.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)-6-[6-[5-(2,3,4,5-tetrafluorophenyl)indolo[2,3-b]indol-6-yl]dibenzofuran-2-yl]indolo[2,3-b]indole is sourced from PubChem (CID 145186317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).