11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)

C105H99N9O2S — CID 159340478

IUPAC11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)
SMILESCC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12
InChIInChI=1S/3C20H18N2.2C15H15NO.C15H15NS/c2*1-20(2,3)17-12-21-18-15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(18)22-17;1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;2*1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12/h3*4-12H,1-3H3;3*4-9H,1-3H3
InChIKeyLGBQCIZXLYAMKL-UHFFFAOYSA-N
MW1551.07 g/mol
LogP29.01
Rot. Bonds

About 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)

11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) (PubChem CID 159340478) has the molecular formula C105H99N9O2S and a molecular weight of 1551.07 g/mol. Its IUPAC name is 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine).

Molecular Properties

Compound Name11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)
PubChem CID159340478
Molecular FormulaC105H99N9O2S
Molecular Weight1551.07 g/mol
Exact Mass1549.76
IUPAC Name11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)
SMILESCC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12
InChIInChI=1S/3C20H18N2.2C15H15NO.C15H15NS/c2*1-20(2,3)17-12-21-18-15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(18)22-17;1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;2*1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12/h3*4-12H,1-3H3;3*4-9H,1-3H3
InChIKeyLGBQCIZXLYAMKL-UHFFFAOYSA-N
XLogP29.01
TPSA142.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.07
LogP ≤ 529.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)?
The IUPAC name of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) (CID 159340478) is 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine).
What is the SMILES notation for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)?
The canonical SMILES for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) is CC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1cnc2c3ccccc3c3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12.
What is the InChIKey of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)?
The InChIKey is LGBQCIZXLYAMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H18N2.2C15H15NO.C15H15NS/c2*1-20(2,3)17-12-21-18-15-10-6-4-8-13(15)14-9-5-7-11-16(14)19(18)22-17;1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;2*1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12/h3*4-12H,1-3H3;3*4-9H,1-3H3.
What are the key properties of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine)?
11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) has a molecular weight of 1551.07 g/mol, XLogP of 29.01, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;bis(3-tert-butylphenanthro[9,10-b]pyrazine) is sourced from PubChem (CID 159340478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).