[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane

C46H34F4O2S2 — CID 130328828

IUPAC[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1cc2c3oc4ccc(-c5cc(F)cc(F)c5)cc4c3cc3c(S(C)(C)C)cc4c5oc6ccc(-c7cc(F)cc(F)c7)cc6c5cc1c4c32
InChIInChI=1S/C46H34F4O2S2/c1-53(2,3)41-21-37-44-36(20-34-32-16-24(8-10-40(32)51-45(34)37)26-13-29(49)18-30(50)14-26)42(54(4,5)6)22-38-43(44)35(41)19-33-31-15-23(7-9-39(31)52-46(33)38)25-11-27(47)17-28(48)12-25/h7-22H,1-6H3
InChIKeyTYOAHIIPQICFGA-UHFFFAOYSA-N
MW758.90 g/mol
LogP14.38
Rot. Bonds4

About [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane

[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane (PubChem CID 130328828) has the molecular formula C46H34F4O2S2 and a molecular weight of 758.90 g/mol. Its IUPAC name is [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane
PubChem CID130328828
Molecular FormulaC46H34F4O2S2
Molecular Weight758.90 g/mol
Exact Mass758.19
IUPAC Name[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1cc2c3oc4ccc(-c5cc(F)cc(F)c5)cc4c3cc3c(S(C)(C)C)cc4c5oc6ccc(-c7cc(F)cc(F)c7)cc6c5cc1c4c32
InChIInChI=1S/C46H34F4O2S2/c1-53(2,3)41-21-37-44-36(20-34-32-16-24(8-10-40(32)51-45(34)37)26-13-29(49)18-30(50)14-26)42(54(4,5)6)22-38-43(44)35(41)19-33-31-15-23(7-9-39(31)52-46(33)38)25-11-27(47)17-28(48)12-25/h7-22H,1-6H3
InChIKeyTYOAHIIPQICFGA-UHFFFAOYSA-N
XLogP14.38
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane?
The IUPAC name of [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane (CID 130328828) is [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane?
The canonical SMILES for [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane is CS(C)(C)c1cc2c3oc4ccc(-c5cc(F)cc(F)c5)cc4c3cc3c(S(C)(C)C)cc4c5oc6ccc(-c7cc(F)cc(F)c7)cc6c5cc1c4c32.
What is the InChIKey of [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane?
The InChIKey is TYOAHIIPQICFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F4O2S2/c1-53(2,3)41-21-37-44-36(20-34-32-16-24(8-10-40(32)51-45(34)37)26-13-29(49)18-30(50)14-26)42(54(4,5)6)22-38-43(44)35(41)19-33-31-15-23(7-9-39(31)52-46(33)38)25-11-27(47)17-28(48)12-25/h7-22H,1-6H3.
What are the key properties of [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane?
[7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane has a molecular weight of 758.90 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7,21-bis(3,5-difluorophenyl)-27-(trimethyl-λ4-sulfanyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaen-13-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 130328828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).