2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole

C67H42N6 — CID 89279864

IUPAC2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)cc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C67H42N6/c1-4-20-45(21-5-1)59-41-61(49-34-32-43-18-10-12-24-47(43)36-49)70-65(68-59)51-38-52(66-69-60(46-22-6-2-7-23-46)42-62(71-66)50-35-33-44-19-11-13-25-48(44)37-50)40-53(39-51)67-72-63-57-30-16-14-28-55(57)56-29-15-17-31-58(56)64(63)73(67)54-26-8-3-9-27-54/h1-42H
InChIKeyFACADYDAJWXJFH-UHFFFAOYSA-N
MW931.12 g/mol
LogP16.89
Rot. Bonds8

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

2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 89279864) has the molecular formula C67H42N6 and a molecular weight of 931.12 g/mol. Its IUPAC name is 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
PubChem CID89279864
Molecular FormulaC67H42N6
Molecular Weight931.12 g/mol
Exact Mass930.35
IUPAC Name2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)cc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C67H42N6/c1-4-20-45(21-5-1)59-41-61(49-34-32-43-18-10-12-24-47(43)36-49)70-65(68-59)51-38-52(66-69-60(46-22-6-2-7-23-46)42-62(71-66)50-35-33-44-19-11-13-25-48(44)37-50)40-53(39-51)67-72-63-57-30-16-14-28-55(57)56-29-15-17-31-58(56)64(63)73(67)54-26-8-3-9-27-54/h1-42H
InChIKeyFACADYDAJWXJFH-UHFFFAOYSA-N
XLogP16.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.12
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(4,6-diphenyl-2-pyridinyl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279828
2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline;2-[3,5-bis(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-1,3-benzoxazole
CID 158483415
3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 88598678
2-[3,5-bis(6-phenyl-2-quinolin-3-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279930
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine
CID 138661984
2-(4-tert-butylphenyl)-3-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]imidazole
CID 139202448
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279933
8-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,13-diphenylindolo[3,2-c]phenanthridine
CID 138661649
9-[4-[3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole
CID 58943227
2-(2,6-diphenyl-4-pyridinyl)-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 59010716

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole (CID 89279864) is 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccc6ccccc6c5)n4)cc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is FACADYDAJWXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N6/c1-4-20-45(21-5-1)59-41-61(49-34-32-43-18-10-12-24-47(43)36-49)70-65(68-59)51-38-52(66-69-60(46-22-6-2-7-23-46)42-62(71-66)50-35-33-44-19-11-13-25-48(44)37-50)40-53(39-51)67-72-63-57-30-16-14-28-55(57)56-29-15-17-31-58(56)64(63)73(67)54-26-8-3-9-27-54/h1-42H.
What are the key properties of 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole?
2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 931.12 g/mol, XLogP of 16.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 89279864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).