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

C62H41N3 — CID 176622537

IUPAC3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3)cc21
InChIInChI=1S/C62H41N3/c1-62(2)55-27-15-14-24-50(55)51-29-28-39(34-56(51)62)41-35-57(38-16-4-3-5-17-38)64-58(36-41)43-30-42(54-33-40-18-6-7-19-45(40)46-20-8-9-23-49(46)54)31-44(32-43)59-37-63-60-52-25-12-10-21-47(52)48-22-11-13-26-53(48)61(60)65-59/h3-37H,1-2H3
InChIKeyZZRYJCDYGSNQFB-UHFFFAOYSA-N
MW828.03 g/mol
LogP16.28
Rot. Bonds5

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

3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622537) has the molecular formula C62H41N3 and a molecular weight of 828.03 g/mol. Its IUPAC name is 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
PubChem CID176622537
Molecular FormulaC62H41N3
Molecular Weight828.03 g/mol
Exact Mass827.33
IUPAC Name3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3)cc21
InChIInChI=1S/C62H41N3/c1-62(2)55-27-15-14-24-50(55)51-29-28-39(34-56(51)62)41-35-57(38-16-4-3-5-17-38)64-58(36-41)43-30-42(54-33-40-18-6-7-19-45(40)46-20-8-9-23-49(46)54)31-44(32-43)59-37-63-60-52-25-12-10-21-47(52)48-22-11-13-26-53(48)61(60)65-59/h3-37H,1-2H3
InChIKeyZZRYJCDYGSNQFB-UHFFFAOYSA-N
XLogP16.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.03
LogP ≤ 516.28
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-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622478
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
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-[3-phenanthren-9-yl-5-[6-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622446
3-[3-[4-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine;3-[4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine;3-[6-(9,9-dimethylfluoren-2-yl)phenanthren-3-yl]phenanthro[9,10-b]pyrazine;3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]phenanthro[9,10-b]pyrazine;3-[8-(9,9-dimethylfluoren-2-yl)phenanthren-1-yl]phenanthro[9,10-b]pyrazine;3-[11-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenanthro[9,10-b]pyrazine
CID 160787308
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-5-phenylphenyl]phenanthrene
CID 58569124
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-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2,6-diphenylpyridine
CID 130355500
9,9-dimethyl-N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]fluoren-2-amine
CID 175703118
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 118476850

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (CID 176622537) is 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3)cc21.
What is the InChIKey of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is ZZRYJCDYGSNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3/c1-62(2)55-27-15-14-24-50(55)51-29-28-39(34-56(51)62)41-35-57(38-16-4-3-5-17-38)64-58(36-41)43-30-42(54-33-40-18-6-7-19-45(40)46-20-8-9-23-49(46)54)31-44(32-43)59-37-63-60-52-25-12-10-21-47(52)48-22-11-13-26-53(48)61(60)65-59/h3-37H,1-2H3.
What are the key properties of 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?
3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 828.03 g/mol, XLogP of 16.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).