1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C38H36F5N2S+ — CID 72637136

IUPAC1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccccc21
InChIInChI=1S/C38H36F5N2S/c1-37(2)24-14-7-9-16-26(24)44(5)28(37)20-18-22-12-11-13-23(35(22)46-36-33(42)31(40)30(39)32(41)34(36)43)19-21-29-38(3,4)25-15-8-10-17-27(25)45(29)6/h7-10,14-21H,11-13H2,1-6H3/q+1
InChIKeyDQIDTNVYSJGTDM-UHFFFAOYSA-N
MW647.78 g/mol
LogP10.41
Rot. Bonds5

About 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 72637136) has the molecular formula C38H36F5N2S+ and a molecular weight of 647.78 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
PubChem CID72637136
Molecular FormulaC38H36F5N2S+
Molecular Weight647.78 g/mol
Exact Mass647.25
IUPAC Name1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccccc21
InChIInChI=1S/C38H36F5N2S/c1-37(2)24-14-7-9-16-26(24)44(5)28(37)20-18-22-12-11-13-23(35(22)46-36-33(42)31(40)30(39)32(41)34(36)43)19-21-29-38(3,4)25-15-8-10-17-27(25)45(29)6/h7-10,14-21H,11-13H2,1-6H3/q+1
InChIKeyDQIDTNVYSJGTDM-UHFFFAOYSA-N
XLogP10.41
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The IUPAC name of 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 72637136) is 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.
What is the SMILES notation for 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The canonical SMILES for 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2c(F)c(F)c(F)c(F)c2F)C(C)(C)c2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The InChIKey is DQIDTNVYSJGTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N2S/c1-37(2)24-14-7-9-16-26(24)44(5)28(37)20-18-22-12-11-13-23(35(22)46-36-33(42)31(40)30(39)32(41)34(36)43)19-21-29-38(3,4)25-15-8-10-17-27(25)45(29)6/h7-10,14-21H,11-13H2,1-6H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 647.78 g/mol, XLogP of 10.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[2-[2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 72637136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).