[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate

C128H92BrClFIO8S4 — CID 160794283

IUPAC[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CCl)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CF)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CI)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C32H23BrO2S.C32H23ClO2S.C32H23FO2S.C32H23IO2S/c4*1-20(19-33)32(34)35-27-13-7-4-9-22(27)14-15-24-18-23-10-3-6-12-26(23)30-29-25-11-5-2-8-21(25)16-17-28(29)36-31(24)30/h4*2-13,16-18H,1,14-15,19H2
InChIKeySCFQKASIPJZRDK-UHFFFAOYSA-N
MW2147.66 g/mol
LogP35.47
Rot. Bonds24

About [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate

[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate (PubChem CID 160794283) has the molecular formula C128H92BrClFIO8S4 and a molecular weight of 2147.66 g/mol. Its IUPAC name is [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate
PubChem CID160794283
Molecular FormulaC128H92BrClFIO8S4
Molecular Weight2147.66 g/mol
Exact Mass2144.36
IUPAC Name[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CCl)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CF)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CI)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C32H23BrO2S.C32H23ClO2S.C32H23FO2S.C32H23IO2S/c4*1-20(19-33)32(34)35-27-13-7-4-9-22(27)14-15-24-18-23-10-3-6-12-26(23)30-29-25-11-5-2-8-21(25)16-17-28(29)36-31(24)30/h4*2-13,16-18H,1,14-15,19H2
InChIKeySCFQKASIPJZRDK-UHFFFAOYSA-N
XLogP35.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002147.66
LogP ≤ 535.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate with MolForge

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Related Compounds

[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
CID 155793020
[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
CID 161093750
8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
CID 139338722
CID 158144962
CID 158144962
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
phenanthren-4-yl 2-methylbut-2-enoate
CID 175406397
10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 162348807
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
naphthalen-1-yl 2-chloroacetate
CID 588968
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784

Frequently Asked Questions

What is the IUPAC name of [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate?
The IUPAC name of [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate (CID 160794283) is [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate?
The canonical SMILES for [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate is C=C(CBr)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CCl)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CF)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=C(CI)C(=O)Oc1ccccc1CCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.
What is the InChIKey of [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate?
The InChIKey is SCFQKASIPJZRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrO2S.C32H23ClO2S.C32H23FO2S.C32H23IO2S/c4*1-20(19-33)32(34)35-27-13-7-4-9-22(27)14-15-24-18-23-10-3-6-12-26(23)30-29-25-11-5-2-8-21(25)16-17-28(29)36-31(24)30/h4*2-13,16-18H,1,14-15,19H2.
What are the key properties of [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate?
[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate has a molecular weight of 2147.66 g/mol, XLogP of 35.47, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate is sourced from PubChem (CID 160794283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).