6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene

C82H62Br2S4 — CID 101391881

About 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene

6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene (PubChem CID 101391881) has the molecular formula C82H62Br2S4 and a molecular weight of 1335.47 g/mol. Its IUPAC name is 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene.

Molecular Properties

• Compound Name: 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene
• PubChem CID: 101391881
• Molecular Formula: C82H62Br2S4
• Molecular Weight: 1335.47 g/mol
• Exact Mass: 1332.21
• IUPAC Name: 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene
• SMILES: CCc1c(-c2ccccc2)c(-c2ccccc2)c(CC)c2c3sc4c5c(CC)c(-c6ccccc6)c(-c6ccccc6)c(CC)c5c5sc6c7c(CC)c(-c8ccccc8)c(-c8ccccc8)c(CC)c7c7sc(Br)cc7c6c5c4c3c3cc(Br)sc3c12
• InChI: InChI=1S/C82H62Br2S4/c1-7-51-61(45-31-19-13-20-32-45)63(47-35-23-15-24-36-47)53(9-3)69-67(51)77-57(43-59(83)85-77)73-75-76-74-58-44-60(84)86-78(58)68-52(8-2)62(46-33-21-14-22-34-46)64(48-37-25-16-26-38-48)54(10-4)70(68)80(74)88-82(76)72-56(12-6)66(50-41-29-18-30-42-50)65(49-39-27-17-28-40-49)55(11-5)71(72)81(75)87-79(69)73/h13-44H,7-12H2,1-6H3
• InChIKey: VKOICKGYPYMBKE-UHFFFAOYSA-N
• XLogP: 27.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1335.47
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene?

The IUPAC name of 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene (CID 101391881) is 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene.

What is the SMILES notation for 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene?

The canonical SMILES for 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene is CCc1c(-c2ccccc2)c(-c2ccccc2)c(CC)c2c3sc4c5c(CC)c(-c6ccccc6)c(-c6ccccc6)c(CC)c5c5sc6c7c(CC)c(-c8ccccc8)c(-c8ccccc8)c(CC)c7c7sc(Br)cc7c6c5c4c3c3cc(Br)sc3c12.

What is the InChIKey of 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene?

The InChIKey is VKOICKGYPYMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H62Br2S4/c1-7-51-61(45-31-19-13-20-32-45)63(47-35-23-15-24-36-47)53(9-3)69-67(51)77-57(43-59(83)85-77)73-75-76-74-58-44-60(84)86-78(58)68-52(8-2)62(46-33-21-14-22-34-46)64(48-37-25-16-26-38-48)54(10-4)70(68)80(74)88-82(76)72-56(12-6)66(50-41-29-18-30-42-50)65(49-39-27-17-28-40-49)55(11-5)71(72)81(75)87-79(69)73/h13-44H,7-12H2,1-6H3.

What are the key properties of 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene?

6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene has a molecular weight of 1335.47 g/mol, XLogP of 27.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,35-dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene is sourced from PubChem (CID 101391881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).