6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

C80H87Br3S4Se2 — CID 158613956

IUPAC6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESBrc1cc2cc3c(cc2s1)[se]c1cc2sc(Br)cc2cc13.CCCCCCCCCCc1ccc(-c2cc3cc4c(cc3s2)[se]c2cc3sc(-c5ccc(CCCCCCCCCC)cc5)cc3cc24)cc1.CCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C48H56S2Se.C16H6Br2S2Se.C16H25Br/c1-3-5-7-9-11-13-15-17-19-35-21-25-37(26-22-35)43-31-39-29-41-42-30-40-32-44(50-46(40)34-48(42)51-47(41)33-45(39)49-43)38-27-23-36(24-28-38)20-18-16-14-12-10-8-6-4-2;17-15-3-7-1-9-10-2-8-4-16(18)20-12(8)6-14(10)21-13(9)5-11(7)19-15;1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h21-34H,3-20H2,1-2H3;1-6H;11-14H,2-10H2,1H3
InChIKeyHXEAFJMWZCZCPP-UHFFFAOYSA-N
MW1574.48 g/mol
LogP29.32
Rot. Bonds29

About 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (PubChem CID 158613956) has the molecular formula C80H87Br3S4Se2 and a molecular weight of 1574.48 g/mol. Its IUPAC name is 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

Molecular Properties

Compound Name6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
PubChem CID158613956
Molecular FormulaC80H87Br3S4Se2
Molecular Weight1574.48 g/mol
Exact Mass1572.16
IUPAC Name6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESBrc1cc2cc3c(cc2s1)[se]c1cc2sc(Br)cc2cc13.CCCCCCCCCCc1ccc(-c2cc3cc4c(cc3s2)[se]c2cc3sc(-c5ccc(CCCCCCCCCC)cc5)cc3cc24)cc1.CCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C48H56S2Se.C16H6Br2S2Se.C16H25Br/c1-3-5-7-9-11-13-15-17-19-35-21-25-37(26-22-35)43-31-39-29-41-42-30-40-32-44(50-46(40)34-48(42)51-47(41)33-45(39)49-43)38-27-23-36(24-28-38)20-18-16-14-12-10-8-6-4-2;17-15-3-7-1-9-10-2-8-4-16(18)20-12(8)6-14(10)21-13(9)5-11(7)19-15;1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h21-34H,3-20H2,1-2H3;1-6H;11-14H,2-10H2,1H3
InChIKeyHXEAFJMWZCZCPP-UHFFFAOYSA-N
XLogP29.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001574.48
LogP ≤ 529.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene with MolForge

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Related Compounds

6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
1-bromo-4-tetradecylbenzene
CID 71337489
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265

Frequently Asked Questions

What is the IUPAC name of 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The IUPAC name of 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (CID 158613956) is 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.
What is the SMILES notation for 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The canonical SMILES for 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is Brc1cc2cc3c(cc2s1)[se]c1cc2sc(Br)cc2cc13.CCCCCCCCCCc1ccc(-c2cc3cc4c(cc3s2)[se]c2cc3sc(-c5ccc(CCCCCCCCCC)cc5)cc3cc24)cc1.CCCCCCCCCCc1ccc(Br)cc1.
What is the InChIKey of 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The InChIKey is HXEAFJMWZCZCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56S2Se.C16H6Br2S2Se.C16H25Br/c1-3-5-7-9-11-13-15-17-19-35-21-25-37(26-22-35)43-31-39-29-41-42-30-40-32-44(50-46(40)34-48(42)51-47(41)33-45(39)49-43)38-27-23-36(24-28-38)20-18-16-14-12-10-8-6-4-2;17-15-3-7-1-9-10-2-8-4-16(18)20-12(8)6-14(10)21-13(9)5-11(7)19-15;1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h21-34H,3-20H2,1-2H3;1-6H;11-14H,2-10H2,1H3.
What are the key properties of 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene has a molecular weight of 1574.48 g/mol, XLogP of 29.32, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is sourced from PubChem (CID 158613956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).