2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

C71H42N10 — CID 89279908

IUPAC2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C71H42N10/c1-2-24-50(25-3-1)81-68-54-29-7-5-27-52(54)51-26-4-6-28-53(51)67(68)80-71(81)49-39-47(69-76-59(55-30-8-16-43-20-12-34-72-63(43)55)41-60(77-69)56-31-9-17-44-21-13-35-73-64(44)56)38-48(40-49)70-78-61(57-32-10-18-45-22-14-36-74-65(45)57)42-62(79-70)58-33-11-19-46-23-15-37-75-66(46)58/h1-42H
InChIKeyDIIKYGTWXNZLGS-UHFFFAOYSA-N
MW1035.19 g/mol
LogP16.77
Rot. Bonds8

About 2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 89279908) 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-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
PubChem CID89279908
Molecular FormulaC71H42N10
Molecular Weight1035.19 g/mol
Exact Mass1034.36
IUPAC Name2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C71H42N10/c1-2-24-50(25-3-1)81-68-54-29-7-5-27-52(54)51-26-4-6-28-53(51)67(68)80-71(81)49-39-47(69-76-59(55-30-8-16-43-20-12-34-72-63(43)55)41-60(77-69)56-31-9-17-44-21-13-35-73-64(44)56)38-48(40-49)70-78-61(57-32-10-18-45-22-14-36-74-65(45)57)42-62(79-70)58-33-11-19-46-23-15-37-75-66(46)58/h1-42H
InChIKeyDIIKYGTWXNZLGS-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-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (CID 89279908) is 2-[3,5-bis[4,6-di(quinolin-8-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-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)cc(-c4nc(-c5cccc6cccnc56)cc(-c5cccc6cccnc56)n4)c3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is DIIKYGTWXNZLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N10/c1-2-24-50(25-3-1)81-68-54-29-7-5-27-52(54)51-26-4-6-28-53(51)67(68)80-71(81)49-39-47(69-76-59(55-30-8-16-43-20-12-34-72-63(43)55)41-60(77-69)56-31-9-17-44-21-13-35-73-64(44)56)38-48(40-49)70-78-61(57-32-10-18-45-22-14-36-74-65(45)57)42-62(79-70)58-33-11-19-46-23-15-37-75-66(46)58/h1-42H.
What are the key properties of 2-[3,5-bis[4,6-di(quinolin-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?
2-[3,5-bis[4,6-di(quinolin-8-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-8-yl)pyrimidin-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 89279908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).