6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C66H20Br4S13 — CID 123832875

About 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 123832875) has the molecular formula C66H20Br4S13 and a molecular weight of 1549.37 g/mol. Its IUPAC name is 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

• Compound Name: 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• PubChem CID: 123832875
• Molecular Formula: C66H20Br4S13
• Molecular Weight: 1549.37 g/mol
• Exact Mass: 1543.47
• IUPAC Name: 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
• SMILES: CC#CC#CC#CC#CC#CC#Cc1c(-c2ccc(Br)s2)sc2c1sc1c2sc2c3sc(-c4ccc(Br)s4)c(C)c3sc21.CC#CC#CC#CC#CC#CC#Cc1c(-c2ccc(Br)s2)sc2c1sc1c3sc(-c4ccc(Br)s4)c(C)c3sc21
• InChI: InChI=1S/C34H10Br2S7.C32H10Br2S6/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-27(22-16-18-24(36)38-22)41-30-28(20)42-34-32(30)43-31-29-26(40-33(31)34)19(2)25(39-29)21-15-17-23(35)37-21;1-3-4-5-6-7-8-9-10-11-12-13-14-20-27(22-16-18-24(34)36-22)39-30-28(20)40-31-29-26(38-32(30)31)19(2)25(37-29)21-15-17-23(33)35-21/h15-18H,1-2H3;15-18H,1-2H3
• InChIKey: OIOARCXVIFYWSR-UHFFFAOYSA-N
• XLogP: 23.36
• TPSA: 0.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.37
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The IUPAC name of 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 123832875) is 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

What is the SMILES notation for 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The canonical SMILES for 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CC#CC#CC#CC#CC#CC#Cc1c(-c2ccc(Br)s2)sc2c1sc1c2sc2c3sc(-c4ccc(Br)s4)c(C)c3sc21.CC#CC#CC#CC#CC#CC#Cc1c(-c2ccc(Br)s2)sc2c1sc1c3sc(-c4ccc(Br)s4)c(C)c3sc21.

What is the InChIKey of 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

The InChIKey is OIOARCXVIFYWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10Br2S7.C32H10Br2S6/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-27(22-16-18-24(36)38-22)41-30-28(20)42-34-32(30)43-31-29-26(40-33(31)34)19(2)25(39-29)21-15-17-23(35)37-21;1-3-4-5-6-7-8-9-10-11-12-13-14-20-27(22-16-18-24(34)36-22)39-30-28(20)40-31-29-26(38-32(30)31)19(2)25(37-29)21-15-17-23(33)35-21/h15-18H,1-2H3;15-18H,1-2H3.

What are the key properties of 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?

6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 1549.37 g/mol, XLogP of 23.36, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 123832875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).