1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene

C72H81Br3O12 — CID 102200829

IUPAC1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)c3)cc2)CC1
InChIInChI=1S/C72H81Br3O12/c1-76-46-82-67(31-37-70(38-32-67,85-49-79-4)61-19-25-64(73)26-20-61)58-13-7-52(8-14-58)55-43-56(53-9-15-59(16-10-53)68(83-47-77-2)33-39-71(40-34-68,86-50-80-5)62-21-27-65(74)28-22-62)45-57(44-55)54-11-17-60(18-12-54)69(84-48-78-3)35-41-72(42-36-69,87-51-81-6)63-23-29-66(75)30-24-63/h7-30,43-45H,31-42,46-51H2,1-6H3
InChIKeyDIBBCJOLPWBXSV-UHFFFAOYSA-N
MW1378.14 g/mol
LogP17.69
Rot. Bonds27

About 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene

1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene (PubChem CID 102200829) has the molecular formula C72H81Br3O12 and a molecular weight of 1378.14 g/mol. Its IUPAC name is 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
PubChem CID102200829
Molecular FormulaC72H81Br3O12
Molecular Weight1378.14 g/mol
Exact Mass1374.33
IUPAC Name1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene
SMILESCOCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)c3)cc2)CC1
InChIInChI=1S/C72H81Br3O12/c1-76-46-82-67(31-37-70(38-32-67,85-49-79-4)61-19-25-64(73)26-20-61)58-13-7-52(8-14-58)55-43-56(53-9-15-59(16-10-53)68(83-47-77-2)33-39-71(40-34-68,86-50-80-5)62-21-27-65(74)28-22-62)45-57(44-55)54-11-17-60(18-12-54)69(84-48-78-3)35-41-72(42-36-69,87-51-81-6)63-23-29-66(75)30-24-63/h7-30,43-45H,31-42,46-51H2,1-6H3
InChIKeyDIBBCJOLPWBXSV-UHFFFAOYSA-N
XLogP17.69
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.14
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The IUPAC name of 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene (CID 102200829) is 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene is COCOC1(c2ccc(Br)cc2)CCC(OCOC)(c2ccc(-c3cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)cc(-c4ccc(C5(OCOC)CCC(OCOC)(c6ccc(Br)cc6)CC5)cc4)c3)cc2)CC1.
What is the InChIKey of 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
The InChIKey is DIBBCJOLPWBXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81Br3O12/c1-76-46-82-67(31-37-70(38-32-67,85-49-79-4)61-19-25-64(73)26-20-61)58-13-7-52(8-14-58)55-43-56(53-9-15-59(16-10-53)68(83-47-77-2)33-39-71(40-34-68,86-50-80-5)62-21-27-65(74)28-22-62)45-57(44-55)54-11-17-60(18-12-54)69(84-48-78-3)35-41-72(42-36-69,87-51-81-6)63-23-29-66(75)30-24-63/h7-30,43-45H,31-42,46-51H2,1-6H3.
What are the key properties of 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene?
1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene has a molecular weight of 1378.14 g/mol, XLogP of 17.69, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-[4-(4-bromophenyl)-1,4-bis(methoxymethoxy)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 102200829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).