11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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 87414378

IUPAC11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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(COCCCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C72H72Br2O4/c1-5-9-37-75-45-49-21-29-53(30-22-49)71(54-31-23-50(24-32-54)46-76-38-10-6-2)63-41-62-64(42-61(63)69-59-19-15-13-17-57(59)67(73)43-65(69)71)72(55-33-25-51(26-34-55)47-77-39-11-7-3,56-35-27-52(28-36-56)48-78-40-12-8-4)66-44-68(74)58-18-14-16-20-60(58)70(62)66/h13-36,41-44H,5-12,37-40,45-48H2,1-4H3
InChIKeyWIGUJYQZAWALNI-UHFFFAOYSA-N
MW1161.17 g/mol
LogP19.51
Rot. Bonds24

About 11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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 87414378) has the molecular formula C72H72Br2O4 and a molecular weight of 1161.17 g/mol. Its IUPAC name is 11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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 CID87414378
Molecular FormulaC72H72Br2O4
Molecular Weight1161.17 g/mol
Exact Mass1158.38
IUPAC Name11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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(COCCCC)cc3)c3cc4c(cc3-c3c2cc(Br)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C72H72Br2O4/c1-5-9-37-75-45-49-21-29-53(30-22-49)71(54-31-23-50(24-32-54)46-76-38-10-6-2)63-41-62-64(42-61(63)69-59-19-15-13-17-57(59)67(73)43-65(69)71)72(55-33-25-51(26-34-55)47-77-39-11-7-3,56-35-27-52(28-36-56)48-78-40-12-8-4)66-44-68(74)58-18-14-16-20-60(58)70(62)66/h13-36,41-44H,5-12,37-40,45-48H2,1-4H3
InChIKeyWIGUJYQZAWALNI-UHFFFAOYSA-N
XLogP19.51
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 ≤ 519.51
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-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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 87414378) is 11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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(COCCCC)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-14,14,28,28-tetrakis[4-(butoxymethyl)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 WIGUJYQZAWALNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72Br2O4/c1-5-9-37-75-45-49-21-29-53(30-22-49)71(54-31-23-50(24-32-54)46-76-38-10-6-2)63-41-62-64(42-61(63)69-59-19-15-13-17-57(59)67(73)43-65(69)71)72(55-33-25-51(26-34-55)47-77-39-11-7-3,56-35-27-52(28-36-56)48-78-40-12-8-4)66-44-68(74)58-18-14-16-20-60(58)70(62)66/h13-36,41-44H,5-12,37-40,45-48H2,1-4H3.
What are the key properties of 11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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-14,14,28,28-tetrakis[4-(butoxymethyl)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 19.51, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)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 87414378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).