5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole

C45H60Br2N2O — CID 87158280

IUPAC5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2CCCCCCCCCCCC)cc1
InChIInChI=1S/C45H60Br2N2O/c1-3-5-7-9-11-13-15-17-19-21-31-49-44-42-34-37(47)26-30-40(42)39-29-25-36(46)33-41(39)43(44)48-45(49)35-23-27-38(28-24-35)50-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3
InChIKeyPOQHOMUUJCIHPA-UHFFFAOYSA-N
MW804.80 g/mol
LogP15.76
Rot. Bonds24

About 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole

5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole (PubChem CID 87158280) has the molecular formula C45H60Br2N2O and a molecular weight of 804.80 g/mol. Its IUPAC name is 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole
PubChem CID87158280
Molecular FormulaC45H60Br2N2O
Molecular Weight804.80 g/mol
Exact Mass802.31
IUPAC Name5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2CCCCCCCCCCCC)cc1
InChIInChI=1S/C45H60Br2N2O/c1-3-5-7-9-11-13-15-17-19-21-31-49-44-42-34-37(47)26-30-40(42)39-29-25-36(46)33-41(39)43(44)48-45(49)35-23-27-38(28-24-35)50-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3
InChIKeyPOQHOMUUJCIHPA-UHFFFAOYSA-N
XLogP15.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.80
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole?
The IUPAC name of 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole (CID 87158280) is 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole?
The canonical SMILES for 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole is CCCCCCCCCCCCOc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2CCCCCCCCCCCC)cc1.
What is the InChIKey of 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole?
The InChIKey is POQHOMUUJCIHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60Br2N2O/c1-3-5-7-9-11-13-15-17-19-21-31-49-44-42-34-37(47)26-30-40(42)39-29-25-36(46)33-41(39)43(44)48-45(49)35-23-27-38(28-24-35)50-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,33-34H,3-22,31-32H2,1-2H3.
What are the key properties of 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole?
5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole has a molecular weight of 804.80 g/mol, XLogP of 15.76, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-2-(4-dodecoxyphenyl)-3-dodecylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 87158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).