2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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

C60H52Br4O8 — CID 59197474

IUPAC2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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
SMILESCc1cc(C)c(C2c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc2c(O)cc3O)cc1Br
InChIInChI=1S/C60H52Br4O8/c1-25-9-29(5)45(61)17-33(25)57-37-13-39(51(67)21-49(37)65)58(34-18-46(62)30(6)10-26(34)2)41-15-43(55(71)23-53(41)69)60(36-20-48(64)32(8)12-28(36)4)44-16-42(54(70)24-56(44)72)59(35-19-47(63)31(7)11-27(35)3)40-14-38(57)50(66)22-52(40)68/h9-24,57-60,65-72H,1-8H3
InChIKeySIAFOSXUCKLBNJ-UHFFFAOYSA-N
MW1220.68 g/mol
LogP15.88
Rot. Bonds4

About 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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

2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 59197474) has the molecular formula C60H52Br4O8 and a molecular weight of 1220.68 g/mol. Its IUPAC name is 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 Name2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 CID59197474
Molecular FormulaC60H52Br4O8
Molecular Weight1220.68 g/mol
Exact Mass1216.04
IUPAC Name2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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
SMILESCc1cc(C)c(C2c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc2c(O)cc3O)cc1Br
InChIInChI=1S/C60H52Br4O8/c1-25-9-29(5)45(61)17-33(25)57-37-13-39(51(67)21-49(37)65)58(34-18-46(62)30(6)10-26(34)2)41-15-43(55(71)23-53(41)69)60(36-20-48(64)32(8)12-28(36)4)44-16-42(54(70)24-56(44)72)59(35-19-47(63)31(7)11-27(35)3)40-14-38(57)50(66)22-52(40)68/h9-24,57-60,65-72H,1-8H3
InChIKeySIAFOSXUCKLBNJ-UHFFFAOYSA-N
XLogP15.88
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.68
LogP ≤ 515.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 59197474) is 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 Cc1cc(C)c(C2c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc(c(O)cc3O)C(c3cc(Br)c(C)cc3C)c3cc2c(O)cc3O)cc1Br.
What is the InChIKey of 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 SIAFOSXUCKLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52Br4O8/c1-25-9-29(5)45(61)17-33(25)57-37-13-39(51(67)21-49(37)65)58(34-18-46(62)30(6)10-26(34)2)41-15-43(55(71)23-53(41)69)60(36-20-48(64)32(8)12-28(36)4)44-16-42(54(70)24-56(44)72)59(35-19-47(63)31(7)11-27(35)3)40-14-38(57)50(66)22-52(40)68/h9-24,57-60,65-72H,1-8H3.
What are the key properties of 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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?
2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 1220.68 g/mol, XLogP of 15.88, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20-tetrakis(5-bromo-2,4-dimethylphenyl)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 59197474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).