5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene

C48H58Br2N2S3 — CID 102283731

IUPAC5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
SMILESCCCCCCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCCCCCC)c2nc3c(nc12)-c1cccc2cccc-3c12
InChIInChI=1S/C48H58Br2N2S3/c1-3-5-7-9-11-13-15-17-19-21-25-34-31-38(49)53-45(34)47-43-44(52-42-37-30-24-28-33-27-23-29-36(40(33)37)41(42)51-43)48(55-47)46-35(32-39(50)54-46)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-32H,3-22,25-26H2,1-2H3
InChIKeyFINNPEYOIJMUBK-UHFFFAOYSA-N
MW919.01 g/mol
LogP18.40
Rot. Bonds24

About 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene

5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene (PubChem CID 102283731) has the molecular formula C48H58Br2N2S3 and a molecular weight of 919.01 g/mol. Its IUPAC name is 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene.

Molecular Properties

Compound Name5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
PubChem CID102283731
Molecular FormulaC48H58Br2N2S3
Molecular Weight919.01 g/mol
Exact Mass916.21
IUPAC Name5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
SMILESCCCCCCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCCCCCC)c2nc3c(nc12)-c1cccc2cccc-3c12
InChIInChI=1S/C48H58Br2N2S3/c1-3-5-7-9-11-13-15-17-19-21-25-34-31-38(49)53-45(34)47-43-44(52-42-37-30-24-28-33-27-23-29-36(40(33)37)41(42)51-43)48(55-47)46-35(32-39(50)54-46)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-32H,3-22,25-26H2,1-2H3
InChIKeyFINNPEYOIJMUBK-UHFFFAOYSA-N
XLogP18.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.01
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene?
The IUPAC name of 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene (CID 102283731) is 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene.
What is the SMILES notation for 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene?
The canonical SMILES for 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene is CCCCCCCCCCCCc1cc(Br)sc1-c1sc(-c2sc(Br)cc2CCCCCCCCCCCC)c2nc3c(nc12)-c1cccc2cccc-3c12.
What is the InChIKey of 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene?
The InChIKey is FINNPEYOIJMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58Br2N2S3/c1-3-5-7-9-11-13-15-17-19-21-25-34-31-38(49)53-45(34)47-43-44(52-42-37-30-24-28-33-27-23-29-36(40(33)37)41(42)51-43)48(55-47)46-35(32-39(50)54-46)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-32H,3-22,25-26H2,1-2H3.
What are the key properties of 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene?
5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene has a molecular weight of 919.01 g/mol, XLogP of 18.40, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 102283731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).