2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene

C56H52Br4O4S4 — CID 101401774

IUPAC2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene
SMILESCCCOc1c2cc(-c3ccc(Br)s3)cc1Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)C2
InChIInChI=1S/C56H52Br4O4S4/c1-5-17-61-53-37-21-33(45-9-13-49(57)65-45)22-38(53)30-40-24-35(47-11-15-51(59)67-47)26-42(55(40)63-19-7-3)32-44-28-36(48-12-16-52(60)68-48)27-43(56(44)64-20-8-4)31-41-25-34(46-10-14-50(58)66-46)23-39(29-37)54(41)62-18-6-2/h9-16,21-28H,5-8,17-20,29-32H2,1-4H3
InChIKeyARLOYJHLYPOKBO-UHFFFAOYSA-N
MW1236.91 g/mol
LogP19.48
Rot. Bonds16

About 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene

2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene (PubChem CID 101401774) has the molecular formula C56H52Br4O4S4 and a molecular weight of 1236.91 g/mol. Its IUPAC name is 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene
PubChem CID101401774
Molecular FormulaC56H52Br4O4S4
Molecular Weight1236.91 g/mol
Exact Mass1231.95
IUPAC Name2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene
SMILESCCCOc1c2cc(-c3ccc(Br)s3)cc1Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)C2
InChIInChI=1S/C56H52Br4O4S4/c1-5-17-61-53-37-21-33(45-9-13-49(57)65-45)22-38(53)30-40-24-35(47-11-15-51(59)67-47)26-42(55(40)63-19-7-3)32-44-28-36(48-12-16-52(60)68-48)27-43(56(44)64-20-8-4)31-41-25-34(46-10-14-50(58)66-46)23-39(29-37)54(41)62-18-6-2/h9-16,21-28H,5-8,17-20,29-32H2,1-4H3
InChIKeyARLOYJHLYPOKBO-UHFFFAOYSA-N
XLogP19.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.91
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene with MolForge

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Related Compounds

5,11-dibromo-17-(3,5-dimethylphenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 25214111
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane
CID 121199260
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 100992656
3,5-dimethyl-4-[11,17,23-tris(3,5-dimethyl-1H-pyrazol-4-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-1H-pyrazole
CID 102233361
5,11-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 11828505
5,11-dibromo-25,26-bis(phenylmethoxy)-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 10963953
5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 101365936
(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
CID 101010259
5,11,17,23-tetrakis(diphenylphosphorylmethyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101359029
4-bromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102600959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene?
The IUPAC name of 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene (CID 101401774) is 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene.
What is the SMILES notation for 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene?
The canonical SMILES for 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene is CCCOc1c2cc(-c3ccc(Br)s3)cc1Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)Cc1cc(-c3ccc(Br)s3)cc(c1OCCC)C2.
What is the InChIKey of 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene?
The InChIKey is ARLOYJHLYPOKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52Br4O4S4/c1-5-17-61-53-37-21-33(45-9-13-49(57)65-45)22-38(53)30-40-24-35(47-11-15-51(59)67-47)26-42(55(40)63-19-7-3)32-44-28-36(48-12-16-52(60)68-48)27-43(56(44)64-20-8-4)31-41-25-34(46-10-14-50(58)66-46)23-39(29-37)54(41)62-18-6-2/h9-16,21-28H,5-8,17-20,29-32H2,1-4H3.
What are the key properties of 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene?
2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene has a molecular weight of 1236.91 g/mol, XLogP of 19.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene is sourced from PubChem (CID 101401774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).