5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

C80H124Br4O8 — CID 134887873

IUPAC5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCCCCCCCCCCCCCC1c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc1c(O)c(Br)c2O
InChIInChI=1S/C80H124Br4O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-61-53-63(75(87)69(81)73(61)85)58(50-46-42-38-34-30-26-22-18-14-10-6-2)65-55-67(79(91)71(83)77(65)89)60(52-48-44-40-36-32-28-24-20-16-12-8-4)68-56-66(78(90)72(84)80(68)92)59(64-54-62(57)74(86)70(82)76(64)88)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,85-92H,5-52H2,1-4H3
InChIKeyYTHUGCWAVUXEAM-UHFFFAOYSA-N
MW1533.48 g/mol
LogP28.03
Rot. Bonds48

About 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (PubChem CID 134887873) has the molecular formula C80H124Br4O8 and a molecular weight of 1533.48 g/mol. Its IUPAC name is 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.

Molecular Properties

Compound Name5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
PubChem CID134887873
Molecular FormulaC80H124Br4O8
Molecular Weight1533.48 g/mol
Exact Mass1528.60
IUPAC Name5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCCCCCCCCCCCCCC1c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc1c(O)c(Br)c2O
InChIInChI=1S/C80H124Br4O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-61-53-63(75(87)69(81)73(61)85)58(50-46-42-38-34-30-26-22-18-14-10-6-2)65-55-67(79(91)71(83)77(65)89)60(52-48-44-40-36-32-28-24-20-16-12-8-4)68-56-66(78(90)72(84)80(68)92)59(64-54-62(57)74(86)70(82)76(64)88)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,85-92H,5-52H2,1-4H3
InChIKeyYTHUGCWAVUXEAM-UHFFFAOYSA-N
XLogP28.03
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.48
LogP ≤ 528.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The IUPAC name of 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (CID 134887873) is 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.
What is the SMILES notation for 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The canonical SMILES for 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is CCCCCCCCCCCCCC1c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc(c(O)c(Br)c2O)C(CCCCCCCCCCCCC)c2cc1c(O)c(Br)c2O.
What is the InChIKey of 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The InChIKey is YTHUGCWAVUXEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H124Br4O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-57-61-53-63(75(87)69(81)73(61)85)58(50-46-42-38-34-30-26-22-18-14-10-6-2)65-55-67(79(91)71(83)77(65)89)60(52-48-44-40-36-32-28-24-20-16-12-8-4)68-56-66(78(90)72(84)80(68)92)59(64-54-62(57)74(86)70(82)76(64)88)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,85-92H,5-52H2,1-4H3.
What are the key properties of 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol has a molecular weight of 1533.48 g/mol, XLogP of 28.03, 48 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrabromo-2,8,14,20-tetra(tridecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is sourced from PubChem (CID 134887873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).