2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C44H51FO2S — CID 129119963

IUPAC2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3sc(F)cc3cc12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C44H51FO2S/c1-39(2,3)43(46-13,40(4,5)6)21-19-31-33-23-28-17-15-16-18-29(28)24-34(33)32(20-22-44(47-14,41(7,8)9)42(10,11)12)36-27-37-30(25-35(31)36)26-38(45)48-37/h15-18,23-27H,1-14H3
InChIKeyWFHJWSYTNAFTSX-UHFFFAOYSA-N
MW662.96 g/mol
LogP12.16
Rot. Bonds2

About 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 129119963) has the molecular formula C44H51FO2S and a molecular weight of 662.96 g/mol. Its IUPAC name is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
PubChem CID129119963
Molecular FormulaC44H51FO2S
Molecular Weight662.96 g/mol
Exact Mass662.36
IUPAC Name2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3sc(F)cc3cc12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C44H51FO2S/c1-39(2,3)43(46-13,40(4,5)6)21-19-31-33-23-28-17-15-16-18-29(28)24-34(33)32(20-22-44(47-14,41(7,8)9)42(10,11)12)36-27-37-30(25-35(31)36)26-38(45)48-37/h15-18,23-27H,1-14H3
InChIKeyWFHJWSYTNAFTSX-UHFFFAOYSA-N
XLogP12.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

7-Fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
CID 101464261
2-[7-Fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
CID 101464262
2-[7,16,17,18,19-Pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
CID 101464265
7,17-Dihexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 89777855
7,17-Didecyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 89777866
6,18-Didecyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 101566587
5-(4-Fluorophenyl)naphtho[1,2-b][1]benzothiole
CID 132532891
5-(2-Fluorophenyl)naphtho[1,2-b][1]benzothiole
CID 132532893
7-Fluoro-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 89116940
3-Fluoroanthra[2,1-b][1]benzothiole
CID 89117248
17-Fluoro-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117295
2-(3,5-Difluorophenyl)-7-(3-methyl-4-triphenylen-2-ylphenyl)dibenzothiophene
CID 117945091

Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 129119963) is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is COC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3sc(F)cc3cc12)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The InChIKey is WFHJWSYTNAFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FO2S/c1-39(2,3)43(46-13,40(4,5)6)21-19-31-33-23-28-17-15-16-18-29(28)24-34(33)32(20-22-44(47-14,41(7,8)9)42(10,11)12)36-27-37-30(25-35(31)36)26-38(45)48-37/h15-18,23-27H,1-14H3.
What are the key properties of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 662.96 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 129119963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).