1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene

C140H173BrO9S8Si2 — CID 158340715

IUPAC1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene
SMILESCCCCCCCCOc1ccc(Br)cc1.CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3c(ccc4ccsc34)-c3sc4c5c(sc4c32)-c2ccc3ccsc3c2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.CCOC(=O)c1c(-c2ccc3cc([Si](C(C)C)(C(C)C)C(C)C)sc3c2)sc2c(C(=O)OCC)c(-c3ccc4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3)sc12
InChIInChI=1S/C80H92O4S4.C46H60O4S4Si2.C14H21BrO/c1-5-9-13-17-21-25-51-81-63-39-31-59(32-40-63)79(60-33-41-64(42-34-60)82-52-26-22-18-14-10-6-2)69-67(47-29-57-49-55-85-73(57)69)75-71(79)77-78(87-75)72-76(88-77)68-48-30-58-50-56-86-74(58)70(68)80(72,61-35-43-65(44-36-61)83-53-27-23-19-15-11-7-3)62-37-45-66(46-38-62)84-54-28-24-20-16-12-8-4;1-15-49-45(47)39-41(33-19-17-31-23-37(51-35(31)21-33)55(25(3)4,26(5)6)27(7)8)53-44-40(46(48)50-16-2)42(54-43(39)44)34-20-18-32-24-38(52-36(32)22-34)56(28(9)10,29(11)12)30(13)14;1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h29-50,55-56H,5-28,51-54H2,1-4H3;17-30H,15-16H2,1-14H3;8-11H,2-7,12H2,1H3
InChIKeyGRCZMXMPGZRPRP-UHFFFAOYSA-N
MW2392.53 g/mol
LogP45.12
Rot. Bonds58

About 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene

1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene (PubChem CID 158340715) has the molecular formula C140H173BrO9S8Si2 and a molecular weight of 2392.53 g/mol. Its IUPAC name is 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene.

Molecular Properties

Compound Name1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene
PubChem CID158340715
Molecular FormulaC140H173BrO9S8Si2
Molecular Weight2392.53 g/mol
Exact Mass2388.96
IUPAC Name1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene
SMILESCCCCCCCCOc1ccc(Br)cc1.CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3c(ccc4ccsc34)-c3sc4c5c(sc4c32)-c2ccc3ccsc3c2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.CCOC(=O)c1c(-c2ccc3cc([Si](C(C)C)(C(C)C)C(C)C)sc3c2)sc2c(C(=O)OCC)c(-c3ccc4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3)sc12
InChIInChI=1S/C80H92O4S4.C46H60O4S4Si2.C14H21BrO/c1-5-9-13-17-21-25-51-81-63-39-31-59(32-40-63)79(60-33-41-64(42-34-60)82-52-26-22-18-14-10-6-2)69-67(47-29-57-49-55-85-73(57)69)75-71(79)77-78(87-75)72-76(88-77)68-48-30-58-50-56-86-74(58)70(68)80(72,61-35-43-65(44-36-61)83-53-27-23-19-15-11-7-3)62-37-45-66(46-38-62)84-54-28-24-20-16-12-8-4;1-15-49-45(47)39-41(33-19-17-31-23-37(51-35(31)21-33)55(25(3)4,26(5)6)27(7)8)53-44-40(46(48)50-16-2)42(54-43(39)44)34-20-18-32-24-38(52-36(32)22-34)56(28(9)10,29(11)12)30(13)14;1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h29-50,55-56H,5-28,51-54H2,1-4H3;17-30H,15-16H2,1-14H3;8-11H,2-7,12H2,1H3
InChIKeyGRCZMXMPGZRPRP-UHFFFAOYSA-N
XLogP45.12
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds58
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.53
LogP ≤ 545.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene?
The IUPAC name of 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene (CID 158340715) is 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene.
What is the SMILES notation for 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene?
The canonical SMILES for 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene is CCCCCCCCOc1ccc(Br)cc1.CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3c(ccc4ccsc34)-c3sc4c5c(sc4c32)-c2ccc3ccsc3c2C5(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)cc1.CCOC(=O)c1c(-c2ccc3cc([Si](C(C)C)(C(C)C)C(C)C)sc3c2)sc2c(C(=O)OCC)c(-c3ccc4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3)sc12.
What is the InChIKey of 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene?
The InChIKey is GRCZMXMPGZRPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92O4S4.C46H60O4S4Si2.C14H21BrO/c1-5-9-13-17-21-25-51-81-63-39-31-59(32-40-63)79(60-33-41-64(42-34-60)82-52-26-22-18-14-10-6-2)69-67(47-29-57-49-55-85-73(57)69)75-71(79)77-78(87-75)72-76(88-77)68-48-30-58-50-56-86-74(58)70(68)80(72,61-35-43-65(44-36-61)83-53-27-23-19-15-11-7-3)62-37-45-66(46-38-62)84-54-28-24-20-16-12-8-4;1-15-49-45(47)39-41(33-19-17-31-23-37(51-35(31)21-33)55(25(3)4,26(5)6)27(7)8)53-44-40(46(48)50-16-2)42(54-43(39)44)34-20-18-32-24-38(52-36(32)22-34)56(28(9)10,29(11)12)30(13)14;1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h29-50,55-56H,5-28,51-54H2,1-4H3;17-30H,15-16H2,1-14H3;8-11H,2-7,12H2,1H3.
What are the key properties of 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene?
1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene has a molecular weight of 2392.53 g/mol, XLogP of 45.12, 58 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-octoxybenzene;diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;3,3,17,17-tetrakis(4-octoxyphenyl)-6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-1(15),2(13),4(12),5(9),7,10,16(27),18(26),19(23),21,24-undecaene is sourced from PubChem (CID 158340715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).