3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine

C84H48N2O — CID 58410120

IUPAC3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)c1
InChIInChI=1S/C84H48N2O/c1-8-25-70-56(18-1)57-19-2-9-26-71(57)83(70)74-29-12-5-22-60(74)62-37-32-53(46-76(62)83)50-34-39-65-67(43-50)68-44-51(54-33-38-63-61-23-6-13-30-75(61)84(77(63)47-54)72-27-10-3-20-58(72)59-21-4-11-28-73(59)84)35-40-66(68)82-81(65)85-48-78(86-82)55-17-15-16-49(42-55)52-36-41-80-69(45-52)64-24-7-14-31-79(64)87-80/h1-48H
InChIKeyAQMMUIWWJKSZQZ-UHFFFAOYSA-N
MW1101.32 g/mol
LogP21.19
Rot. Bonds4

About 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine

3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410120) has the molecular formula C84H48N2O and a molecular weight of 1101.32 g/mol. Its IUPAC name is 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410120
Molecular FormulaC84H48N2O
Molecular Weight1101.32 g/mol
Exact Mass1100.38
IUPAC Name3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)c1
InChIInChI=1S/C84H48N2O/c1-8-25-70-56(18-1)57-19-2-9-26-71(57)83(70)74-29-12-5-22-60(74)62-37-32-53(46-76(62)83)50-34-39-65-67(43-50)68-44-51(54-33-38-63-61-23-6-13-30-75(61)84(77(63)47-54)72-27-10-3-20-58(72)59-21-4-11-28-73(59)84)35-40-66(68)82-81(65)85-48-78(86-82)55-17-15-16-49(42-55)52-36-41-80-69(45-52)64-24-7-14-31-79(64)87-80/h1-48H
InChIKeyAQMMUIWWJKSZQZ-UHFFFAOYSA-N
XLogP21.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.32
LogP ≤ 521.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine (CID 58410120) is 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2cnc3c4ccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc4c3n2)c1.
What is the InChIKey of 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is AQMMUIWWJKSZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N2O/c1-8-25-70-56(18-1)57-19-2-9-26-71(57)83(70)74-29-12-5-22-60(74)62-37-32-53(46-76(62)83)50-34-39-65-67(43-50)68-44-51(54-33-38-63-61-23-6-13-30-75(61)84(77(63)47-54)72-27-10-3-20-58(72)59-21-4-11-28-73(59)84)35-40-66(68)82-81(65)85-48-78(86-82)55-17-15-16-49(42-55)52-36-41-80-69(45-52)64-24-7-14-31-79(64)87-80/h1-48H.
What are the key properties of 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine?
3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 1101.32 g/mol, XLogP of 21.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-2-ylphenyl)-7,10-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).