6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

C57H75Br3 — CID 148782423

IUPAC6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
SMILESCCCCCCCCC1(CC)c2cc(Br)ccc2-c2c1c1c(c3c2C(CC)(CCCCCCCC)c2cc(Br)ccc2-3)C(CC)(CCCCCCCC)c2cc(Br)ccc2-1
InChIInChI=1S/C57H75Br3/c1-7-13-16-19-22-25-34-55(10-4)46-37-40(58)28-31-43(46)49-52(55)50-44-32-29-41(59)38-47(44)56(11-5,35-26-23-20-17-14-8-2)54(50)51-45-33-30-42(60)39-48(45)57(12-6,53(49)51)36-27-24-21-18-15-9-3/h28-33,37-39H,7-27,34-36H2,1-6H3
InChIKeyOKOJUXAYXZUYCC-UHFFFAOYSA-N
MW999.94 g/mol
LogP20.26
Rot. Bonds24

About 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene

6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (PubChem CID 148782423) has the molecular formula C57H75Br3 and a molecular weight of 999.94 g/mol. Its IUPAC name is 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.

Molecular Properties

Compound Name6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
PubChem CID148782423
Molecular FormulaC57H75Br3
Molecular Weight999.94 g/mol
Exact Mass996.34
IUPAC Name6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
SMILESCCCCCCCCC1(CC)c2cc(Br)ccc2-c2c1c1c(c3c2C(CC)(CCCCCCCC)c2cc(Br)ccc2-3)C(CC)(CCCCCCCC)c2cc(Br)ccc2-1
InChIInChI=1S/C57H75Br3/c1-7-13-16-19-22-25-34-55(10-4)46-37-40(58)28-31-43(46)49-52(55)50-44-32-29-41(59)38-47(44)56(11-5,35-26-23-20-17-14-8-2)54(50)51-45-33-30-42(60)39-48(45)57(12-6,53(49)51)36-27-24-21-18-15-9-3/h28-33,37-39H,7-27,34-36H2,1-6H3
InChIKeyOKOJUXAYXZUYCC-UHFFFAOYSA-N
XLogP20.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.94
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene with MolForge

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Related Compounds

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2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
2,7-dibromo-9,9-di(icosyl)indeno[2,1-b]siline
CID 150674535
7-bromo-2,4-bis(ethenyl)-9,9-dihexylfluorene
CID 101461425
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587

Frequently Asked Questions

What is the IUPAC name of 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The IUPAC name of 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene (CID 148782423) is 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene.
What is the SMILES notation for 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The canonical SMILES for 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is CCCCCCCCC1(CC)c2cc(Br)ccc2-c2c1c1c(c3c2C(CC)(CCCCCCCC)c2cc(Br)ccc2-3)C(CC)(CCCCCCCC)c2cc(Br)ccc2-1.
What is the InChIKey of 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
The InChIKey is OKOJUXAYXZUYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75Br3/c1-7-13-16-19-22-25-34-55(10-4)46-37-40(58)28-31-43(46)49-52(55)50-44-32-29-41(59)38-47(44)56(11-5,35-26-23-20-17-14-8-2)54(50)51-45-33-30-42(60)39-48(45)57(12-6,53(49)51)36-27-24-21-18-15-9-3/h28-33,37-39H,7-27,34-36H2,1-6H3.
What are the key properties of 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene?
6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene has a molecular weight of 999.94 g/mol, XLogP of 20.26, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene is sourced from PubChem (CID 148782423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).