11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene

C46H56F6N2S3 — CID 134962763

IUPAC11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
SMILESCCCCCCCCCCCCn1c2cc(C(F)(F)F)ccc2c2sc3c4sc5c6ccc(C(F)(F)F)cc6n(CCCCCCCCCCCC)c5c4sc3c21
InChIInChI=1S/C46H56F6N2S3/c1-3-5-7-9-11-13-15-17-19-21-27-53-35-29-31(45(47,48)49)23-25-33(35)39-37(53)41-43(55-39)44-42(57-41)38-40(56-44)34-26-24-32(46(50,51)52)30-36(34)54(38)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyLHNBDJMMSGFALV-UHFFFAOYSA-N
MW847.16 g/mol
LogP18.27
Rot. Bonds22

About 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene

11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene (PubChem CID 134962763) has the molecular formula C46H56F6N2S3 and a molecular weight of 847.16 g/mol. Its IUPAC name is 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene.

Molecular Properties

Compound Name11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
PubChem CID134962763
Molecular FormulaC46H56F6N2S3
Molecular Weight847.16 g/mol
Exact Mass846.35
IUPAC Name11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
SMILESCCCCCCCCCCCCn1c2cc(C(F)(F)F)ccc2c2sc3c4sc5c6ccc(C(F)(F)F)cc6n(CCCCCCCCCCCC)c5c4sc3c21
InChIInChI=1S/C46H56F6N2S3/c1-3-5-7-9-11-13-15-17-19-21-27-53-35-29-31(45(47,48)49)23-25-33(35)39-37(53)41-43(55-39)44-42(57-41)38-40(56-44)34-26-24-32(46(50,51)52)30-36(34)54(38)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3
InChIKeyLHNBDJMMSGFALV-UHFFFAOYSA-N
XLogP18.27
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene with MolForge

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Related Compounds

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1,2-Bis{5-(2-benzo-thiazolyl)-2-methyl-6-trifluoromethylthieno[3,2-b]thiophen-2-yl}hexafluorocyclopentene
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4H4Tididf
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3,19-Dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 59941581
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CID 101781928
4-(Trifluoromethyl)-11-thia-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8,10(14),12-hexaene
CID 102026271
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
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Frequently Asked Questions

What is the IUPAC name of 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene?
The IUPAC name of 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene (CID 134962763) is 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene.
What is the SMILES notation for 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene?
The canonical SMILES for 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene is CCCCCCCCCCCCn1c2cc(C(F)(F)F)ccc2c2sc3c4sc5c6ccc(C(F)(F)F)cc6n(CCCCCCCCCCCC)c5c4sc3c21.
What is the InChIKey of 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene?
The InChIKey is LHNBDJMMSGFALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F6N2S3/c1-3-5-7-9-11-13-15-17-19-21-27-53-35-29-31(45(47,48)49)23-25-33(35)39-37(53)41-43(55-39)44-42(57-41)38-40(56-44)34-26-24-32(46(50,51)52)30-36(34)54(38)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3.
What are the key properties of 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene?
11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene has a molecular weight of 847.16 g/mol, XLogP of 18.27, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene is sourced from PubChem (CID 134962763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).