2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

C71H42N10 — CID 89279898

IUPAC2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C71H42N10/c1-2-20-54(21-3-1)81-68-58-25-11-9-23-56(58)55-22-8-10-24-57(55)67(68)80-71(81)49-35-47(69-76-63(50-30-43-16-4-12-26-59(43)72-39-50)37-64(77-69)51-31-44-17-5-13-27-60(44)73-40-51)34-48(36-49)70-78-65(52-32-45-18-6-14-28-61(45)74-41-52)38-66(79-70)53-33-46-19-7-15-29-62(46)75-42-53/h1-42H
InChIKeyBPDBMDQIEDOINI-UHFFFAOYSA-N
MW1035.19 g/mol
LogP16.77
Rot. Bonds8

About 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 89279898) has the molecular formula C71H42N10 and a molecular weight of 1035.19 g/mol. Its IUPAC name is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
PubChem CID89279898
Molecular FormulaC71H42N10
Molecular Weight1035.19 g/mol
Exact Mass1034.36
IUPAC Name2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C71H42N10/c1-2-20-54(21-3-1)81-68-58-25-11-9-23-56(58)55-22-8-10-24-57(55)67(68)80-71(81)49-35-47(69-76-63(50-30-43-16-4-12-26-59(43)72-39-50)37-64(77-69)51-31-44-17-5-13-27-60(44)73-40-51)34-48(36-49)70-78-65(52-32-45-18-6-14-28-61(45)74-41-52)38-66(79-70)53-33-46-19-7-15-29-62(46)75-42-53/h1-42H
InChIKeyBPDBMDQIEDOINI-UHFFFAOYSA-N
XLogP16.77
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.19
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (CID 89279898) is 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)cc(-c4nc(-c5cnc6ccccc6c5)cc(-c5cnc6ccccc6c5)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is BPDBMDQIEDOINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N10/c1-2-20-54(21-3-1)81-68-58-25-11-9-23-56(58)55-22-8-10-24-57(55)67(68)80-71(81)49-35-47(69-76-63(50-30-43-16-4-12-26-59(43)72-39-50)37-64(77-69)51-31-44-17-5-13-27-60(44)73-40-51)34-48(36-49)70-78-65(52-32-45-18-6-14-28-61(45)74-41-52)38-66(79-70)53-33-46-19-7-15-29-62(46)75-42-53/h1-42H.
What are the key properties of 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 1035.19 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4,6-di(quinolin-3-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 89279898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).