3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine

C72H43N3 — CID 176622446

IUPAC3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C72H43N3/c1-2-19-44(20-3-1)66-41-47(51-32-18-36-65-69(51)60-31-14-17-35-64(60)72(65)62-33-15-12-27-56(62)57-28-13-16-34-63(57)72)42-67(74-66)48-37-46(61-40-45-21-4-5-22-50(45)52-23-6-7-26-55(52)61)38-49(39-48)68-43-73-70-58-29-10-8-24-53(58)54-25-9-11-30-59(54)71(70)75-68/h1-43H
InChIKeyDANNRNJOJAEZEY-UHFFFAOYSA-N
MW950.16 g/mol
LogP18.32
Rot. Bonds5

About 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622446) has the molecular formula C72H43N3 and a molecular weight of 950.16 g/mol. Its IUPAC name is 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID176622446
Molecular FormulaC72H43N3
Molecular Weight950.16 g/mol
Exact Mass949.35
IUPAC Name3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C72H43N3/c1-2-19-44(20-3-1)66-41-47(51-32-18-36-65-69(51)60-31-14-17-35-64(60)72(65)62-33-15-12-27-56(62)57-28-13-16-34-63(57)72)42-67(74-66)48-37-46(61-40-45-21-4-5-22-50(45)52-23-6-7-26-55(52)61)38-49(39-48)68-43-73-70-58-29-10-8-24-53(58)54-25-9-11-30-59(54)71(70)75-68/h1-43H
InChIKeyDANNRNJOJAEZEY-UHFFFAOYSA-N
XLogP18.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.16
LogP ≤ 518.32
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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Related Compounds

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622437
3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622478
3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622537
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
2-phenyl-6-[3-(3-phenylphenyl)phenyl]-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356706
CID 161135128
CID 161135128
3-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622508
3-(4-phenanthren-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 86679313
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]-2-phenylcarbazole
CID 139500502
2-phenyl-6-(3-phenylphenyl)-4-(3-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)pyridine
CID 165152302
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine (CID 176622446) is 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is DANNRNJOJAEZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43N3/c1-2-19-44(20-3-1)66-41-47(51-32-18-36-65-69(51)60-31-14-17-35-64(60)72(65)62-33-15-12-27-56(62)57-28-13-16-34-63(57)72)42-67(74-66)48-37-46(61-40-45-21-4-5-22-50(45)52-23-6-7-26-55(52)61)38-49(39-48)68-43-73-70-58-29-10-8-24-53(58)54-25-9-11-30-59(54)71(70)75-68/h1-43H.
What are the key properties of 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 950.16 g/mol, XLogP of 18.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).