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

C71H42N4 — CID 176622437

IUPAC3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C71H42N4/c1-2-18-43(19-3-1)65-41-66(45-34-35-64-60(40-45)56-28-14-17-33-63(56)71(64)61-31-15-12-26-54(61)55-27-13-16-32-62(55)71)75-70(74-65)48-37-46(59-39-44-20-4-5-21-49(44)50-22-6-7-25-53(50)59)36-47(38-48)67-42-72-68-57-29-10-8-23-51(57)52-24-9-11-30-58(52)69(68)73-67/h1-42H
InChIKeyKKVCMXAKVHTFTQ-UHFFFAOYSA-N
MW951.14 g/mol
LogP17.71
Rot. Bonds5

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

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622437) has the molecular formula C71H42N4 and a molecular weight of 951.14 g/mol. Its IUPAC name is 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID176622437
Molecular FormulaC71H42N4
Molecular Weight951.14 g/mol
Exact Mass950.34
IUPAC Name3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C71H42N4/c1-2-18-43(19-3-1)65-41-66(45-34-35-64-60(40-45)56-28-14-17-33-63(56)71(64)61-31-15-12-26-54(61)55-27-13-16-32-62(55)71)75-70(74-65)48-37-46(59-39-44-20-4-5-21-49(44)50-22-6-7-25-53(50)59)36-47(38-48)67-42-72-68-57-29-10-8-23-51(57)52-24-9-11-30-58(52)69(68)73-67/h1-42H
InChIKeyKKVCMXAKVHTFTQ-UHFFFAOYSA-N
XLogP17.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.14
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
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)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622537
CID 161135128
CID 161135128
3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622478
3-(4-phenanthren-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 86679313
3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622546
4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288092
4-(3,5-diphenylphenyl)-6-phenyl-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153287775
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine
CID 138600218

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 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) is 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is KKVCMXAKVHTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N4/c1-2-18-43(19-3-1)65-41-66(45-34-35-64-60(40-45)56-28-14-17-33-63(56)71(64)61-31-15-12-26-54(61)55-27-13-16-32-62(55)71)75-70(74-65)48-37-46(59-39-44-20-4-5-21-49(44)50-22-6-7-25-53(50)59)36-47(38-48)67-42-72-68-57-29-10-8-23-51(57)52-24-9-11-30-58(52)69(68)73-67/h1-42H.
What are the key properties of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 951.14 g/mol, XLogP of 17.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).