1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole

C121H80N12 — CID 174268459

IUPAC1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole
SMILESCCc1nc2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7-c7ccccc7)n6)cc5-c5cc6ccccc6c6ccccc56)n4)c3)ccc2n1-c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C121H80N12/c1-2-113-122-111-75-86(66-69-112(111)133(113)92-54-35-52-87(71-92)104-73-90(119-129-114(81-42-16-6-17-43-81)127-115(130-119)82-44-18-7-19-45-82)64-67-99(104)96-58-29-33-63-103(96)121-131-116(83-46-20-8-21-47-83)128-117(132-121)84-48-22-9-23-49-84)85-51-34-53-89(70-85)109-76-107(79-38-12-4-13-39-79)124-120(125-109)102-62-32-30-59-97(102)100-68-65-91(74-106(100)105-72-88-50-24-25-56-94(88)95-57-27-28-60-98(95)105)118-123-108(80-40-14-5-15-41-80)77-110(126-118)101-61-31-26-55-93(101)78-36-10-3-11-37-78/h3-77H,2H2,1H3
InChIKeyXJPUSMQAOJMFLC-UHFFFAOYSA-N
MW1702.05 g/mol
LogP29.85
Rot. Bonds20

About 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole

1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole (PubChem CID 174268459) has the molecular formula C121H80N12 and a molecular weight of 1702.05 g/mol. Its IUPAC name is 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole
PubChem CID174268459
Molecular FormulaC121H80N12
Molecular Weight1702.05 g/mol
Exact Mass1700.66
IUPAC Name1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole
SMILESCCc1nc2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7-c7ccccc7)n6)cc5-c5cc6ccccc6c6ccccc56)n4)c3)ccc2n1-c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C121H80N12/c1-2-113-122-111-75-86(66-69-112(111)133(113)92-54-35-52-87(71-92)104-73-90(119-129-114(81-42-16-6-17-43-81)127-115(130-119)82-44-18-7-19-45-82)64-67-99(104)96-58-29-33-63-103(96)121-131-116(83-46-20-8-21-47-83)128-117(132-121)84-48-22-9-23-49-84)85-51-34-53-89(70-85)109-76-107(79-38-12-4-13-39-79)124-120(125-109)102-62-32-30-59-97(102)100-68-65-91(74-106(100)105-72-88-50-24-25-56-94(88)95-57-27-28-60-98(95)105)118-123-108(80-40-14-5-15-41-80)77-110(126-118)101-61-31-26-55-93(101)78-36-10-3-11-37-78/h3-77H,2H2,1H3
InChIKeyXJPUSMQAOJMFLC-UHFFFAOYSA-N
XLogP29.85
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.05
LogP ≤ 529.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole with MolForge

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Related Compounds

2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622558
2-ethyl-1-[3-phenanthren-9-yl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622597
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622561
9-[3-carbazol-9-yl-5-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 163491077
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622448
3-carbazol-9-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]carbazole;3-carbazol-9-yl-9-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;3-carbazol-9-yl-9-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 158480926
9-[3-[4-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 174268826
1,5-bis(2,4-diphenylphenyl)tetracene;9-[3-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole;methane
CID 158744095
9-[3-[4-[4-(3-naphthalen-1-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-(3-phenanthren-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 161094914
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622604
2-(3-phenanthren-9-yl-4-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 175324946

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole?
The IUPAC name of 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole (CID 174268459) is 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole.
What is the SMILES notation for 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole?
The canonical SMILES for 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole is CCc1nc2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7-c7ccccc7)n6)cc5-c5cc6ccccc6c6ccccc56)n4)c3)ccc2n1-c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole?
The InChIKey is XJPUSMQAOJMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H80N12/c1-2-113-122-111-75-86(66-69-112(111)133(113)92-54-35-52-87(71-92)104-73-90(119-129-114(81-42-16-6-17-43-81)127-115(130-119)82-44-18-7-19-45-82)64-67-99(104)96-58-29-33-63-103(96)121-131-116(83-46-20-8-21-47-83)128-117(132-121)84-48-22-9-23-49-84)85-51-34-53-89(70-85)109-76-107(79-38-12-4-13-39-79)124-120(125-109)102-62-32-30-59-97(102)100-68-65-91(74-106(100)105-72-88-50-24-25-56-94(88)95-57-27-28-60-98(95)105)118-123-108(80-40-14-5-15-41-80)77-110(126-118)101-61-31-26-55-93(101)78-36-10-3-11-37-78/h3-77H,2H2,1H3.
What are the key properties of 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole?
1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole has a molecular weight of 1702.05 g/mol, XLogP of 29.85, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole is sourced from PubChem (CID 174268459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).