11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C72H72Br2O4 — CID 87414373

IUPAC11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCOCc1ccc(C2(c3ccc(CCCOCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C72H72Br2O4/c1-5-9-38-76-46-50-24-32-54(33-25-50)71(53-30-22-49(23-31-53)17-16-41-75-8-4)63-42-62-64(43-61(63)69-59-20-14-12-18-57(59)67(73)44-65(69)71)72(55-34-26-51(27-35-55)47-77-39-10-6-2,56-36-28-52(29-37-56)48-78-40-11-7-3)66-45-68(74)58-19-13-15-21-60(58)70(62)66/h12-15,18-37,42-45H,5-11,16-17,38-41,46-48H2,1-4H3
InChIKeyBUSQUHGRJNZVTN-UHFFFAOYSA-N
MW1161.17 g/mol
LogP19.16
Rot. Bonds24

About 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 87414373) has the molecular formula C72H72Br2O4 and a molecular weight of 1161.17 g/mol. Its IUPAC name is 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID87414373
Molecular FormulaC72H72Br2O4
Molecular Weight1161.17 g/mol
Exact Mass1158.38
IUPAC Name11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCOCc1ccc(C2(c3ccc(CCCOCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C72H72Br2O4/c1-5-9-38-76-46-50-24-32-54(33-25-50)71(53-30-22-49(23-31-53)17-16-41-75-8-4)63-42-62-64(43-61(63)69-59-20-14-12-18-57(59)67(73)44-65(69)71)72(55-34-26-51(27-35-55)47-77-39-10-6-2,56-36-28-52(29-37-56)48-78-40-11-7-3)66-45-68(74)58-19-13-15-21-60(58)70(62)66/h12-15,18-37,42-45H,5-11,16-17,38-41,46-48H2,1-4H3
InChIKeyBUSQUHGRJNZVTN-UHFFFAOYSA-N
XLogP19.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.17
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 87414373) is 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CCCCOCc1ccc(C2(c3ccc(CCCOCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1.
What is the InChIKey of 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is BUSQUHGRJNZVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72Br2O4/c1-5-9-38-76-46-50-24-32-54(33-25-50)71(53-30-22-49(23-31-53)17-16-41-75-8-4)63-42-62-64(43-61(63)69-59-20-14-12-18-57(59)67(73)44-65(69)71)72(55-34-26-51(27-35-55)47-77-39-10-6-2,56-36-28-52(29-37-56)48-78-40-11-7-3)66-45-68(74)58-19-13-15-21-60(58)70(62)66/h12-15,18-37,42-45H,5-11,16-17,38-41,46-48H2,1-4H3.
What are the key properties of 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1161.17 g/mol, XLogP of 19.16, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-dibromo-14,14,28-tris[4-(butoxymethyl)phenyl]-28-[4-(3-ethoxypropyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 87414373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).