11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

C73H75BrO4 — CID 91069769

IUPAC11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESCCCCOCc1ccc(C2(c3ccc(COCCCC)cc3)c3cc4c(cc3-c3c2cc(C)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C73H75BrO4/c1-6-10-38-75-46-51-22-30-55(31-23-51)72(56-32-24-52(25-33-56)47-76-39-11-7-2)65-44-64-66(43-63(65)70-61-20-16-14-18-59(61)50(5)42-67(70)72)73(57-34-26-53(27-35-57)48-77-40-12-8-3,58-36-28-54(29-37-58)49-78-41-13-9-4)68-45-69(74)60-19-15-17-21-62(60)71(64)68/h14-37,42-45H,6-13,38-41,46-49H2,1-5H3
InChIKeyWKNMJIGKBKDSRF-UHFFFAOYSA-N
MW1096.30 g/mol
LogP19.06
Rot. Bonds24

About 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (PubChem CID 91069769) has the molecular formula C73H75BrO4 and a molecular weight of 1096.30 g/mol. Its IUPAC name is 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
PubChem CID91069769
Molecular FormulaC73H75BrO4
Molecular Weight1096.30 g/mol
Exact Mass1094.48
IUPAC Name11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESCCCCOCc1ccc(C2(c3ccc(COCCCC)cc3)c3cc4c(cc3-c3c2cc(C)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1
InChIInChI=1S/C73H75BrO4/c1-6-10-38-75-46-51-22-30-55(31-23-51)72(56-32-24-52(25-33-56)47-76-39-11-7-2)65-44-64-66(43-63(65)70-61-20-16-14-18-59(61)50(5)42-67(70)72)73(57-34-26-53(27-35-57)48-77-40-12-8-3,58-36-28-54(29-37-58)49-78-41-13-9-4)68-45-69(74)60-19-15-17-21-62(60)71(64)68/h14-37,42-45H,6-13,38-41,46-49H2,1-5H3
InChIKeyWKNMJIGKBKDSRF-UHFFFAOYSA-N
XLogP19.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.30
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (CID 91069769) is 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is CCCCOCc1ccc(C2(c3ccc(COCCCC)cc3)c3cc4c(cc3-c3c2cc(C)c2ccccc32)C(c2ccc(COCCCC)cc2)(c2ccc(COCCCC)cc2)c2cc(Br)c3ccccc3c2-4)cc1.
What is the InChIKey of 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The InChIKey is WKNMJIGKBKDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H75BrO4/c1-6-10-38-75-46-51-22-30-55(31-23-51)72(56-32-24-52(25-33-56)47-76-39-11-7-2)65-44-64-66(43-63(65)70-61-20-16-14-18-59(61)50(5)42-67(70)72)73(57-34-26-53(27-35-57)48-77-40-12-8-3,58-36-28-54(29-37-58)49-78-41-13-9-4)68-45-69(74)60-19-15-17-21-62(60)71(64)68/h14-37,42-45H,6-13,38-41,46-49H2,1-5H3.
What are the key properties of 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene has a molecular weight of 1096.30 g/mol, XLogP of 19.06, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]-25-methylheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 91069769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).