1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

C59H17F20N3S — CID 129308911

IUPAC1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESFc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4c(F)c(F)c(F)c(F)c4F)ccc2n3-c2ccc3sc4c(-n5c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6c6cc(-c7c(F)c(F)c(F)c(F)c7F)ccc65)nccc4c3c2)c(F)c1F
InChIInChI=1S/C59H17F20N3S/c60-38-34(39(61)47(69)54(76)46(38)68)18-1-6-29-24(13-18)25-14-19(35-40(62)48(70)55(77)49(71)41(35)63)2-7-30(25)81(29)22-5-10-33-28(17-22)23-11-12-80-59(58(23)83-33)82-31-8-3-20(36-42(64)50(72)56(78)51(73)43(36)65)15-26(31)27-16-21(4-9-32(27)82)37-44(66)52(74)57(79)53(75)45(37)67/h1-17H
InChIKeyAIDDAGUHIUYEQW-UHFFFAOYSA-N
MW1179.83 g/mol
LogP19.09
Rot. Bonds6

About 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine

1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 129308911) has the molecular formula C59H17F20N3S and a molecular weight of 1179.83 g/mol. Its IUPAC name is 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID129308911
Molecular FormulaC59H17F20N3S
Molecular Weight1179.83 g/mol
Exact Mass1179.08
IUPAC Name1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESFc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4c(F)c(F)c(F)c(F)c4F)ccc2n3-c2ccc3sc4c(-n5c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6c6cc(-c7c(F)c(F)c(F)c(F)c7F)ccc65)nccc4c3c2)c(F)c1F
InChIInChI=1S/C59H17F20N3S/c60-38-34(39(61)47(69)54(76)46(38)68)18-1-6-29-24(13-18)25-14-19(35-40(62)48(70)55(77)49(71)41(35)63)2-7-30(25)81(29)22-5-10-33-28(17-22)23-11-12-80-59(58(23)83-33)82-31-8-3-20(36-42(64)50(72)56(78)51(73)43(36)65)15-26(31)27-16-21(4-9-32(27)82)37-44(66)52(74)57(79)53(75)45(37)67/h1-17H
InChIKeyAIDDAGUHIUYEQW-UHFFFAOYSA-N
XLogP19.09
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.83
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine (CID 129308911) is 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is Fc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4c(F)c(F)c(F)c(F)c4F)ccc2n3-c2ccc3sc4c(-n5c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6c6cc(-c7c(F)c(F)c(F)c(F)c7F)ccc65)nccc4c3c2)c(F)c1F.
What is the InChIKey of 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is AIDDAGUHIUYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H17F20N3S/c60-38-34(39(61)47(69)54(76)46(38)68)18-1-6-29-24(13-18)25-14-19(35-40(62)48(70)55(77)49(71)41(35)63)2-7-30(25)81(29)22-5-10-33-28(17-22)23-11-12-80-59(58(23)83-33)82-31-8-3-20(36-42(64)50(72)56(78)51(73)43(36)65)15-26(31)27-16-21(4-9-32(27)82)37-44(66)52(74)57(79)53(75)45(37)67/h1-17H.
What are the key properties of 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine?
1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 1179.83 g/mol, XLogP of 19.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 129308911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).