4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine

C65H44N2 — CID 130452962

IUPAC4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine
SMILESC1=C(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)NC(c2ccccc2)N=C1c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C65H44N2/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)62-42-63(67-64(66-62)46-25-11-4-12-26-46)53-39-50(45-23-9-3-10-24-45)36-51(40-53)47-33-34-57-56-29-15-18-32-60(56)65(61(57)41-47)58-30-16-13-27-54(58)55-28-14-17-31-59(55)65/h1-42,64,67H
InChIKeyTXWMAOCCSZCGKG-UHFFFAOYSA-N
MW853.08 g/mol
LogP15.83
Rot. Bonds7

About 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine

4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine (PubChem CID 130452962) has the molecular formula C65H44N2 and a molecular weight of 853.08 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine
PubChem CID130452962
Molecular FormulaC65H44N2
Molecular Weight853.08 g/mol
Exact Mass852.35
IUPAC Name4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine
SMILESC1=C(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)NC(c2ccccc2)N=C1c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C65H44N2/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)62-42-63(67-64(66-62)46-25-11-4-12-26-46)53-39-50(45-23-9-3-10-24-45)36-51(40-53)47-33-34-57-56-29-15-18-32-60(56)65(61(57)41-47)58-30-16-13-27-54(58)55-28-14-17-31-59(55)65/h1-42,64,67H
InChIKeyTXWMAOCCSZCGKG-UHFFFAOYSA-N
XLogP15.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 515.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[6-(cyanoamino)-2,8-bis(3-fluorophenyl)-6H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 117848304
6-[6-(9,9-Diphenylfluoren-2-yl)-9,9-difluorofluoren-3-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 135247191
6-[4-(9,9-Difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 135247196
6-[4-(9,9-Difluorofluoren-2-yl)naphthalen-1-yl]-2,4-dinaphthalen-2-yl-1,2-dihydropyrimidine
CID 135247207
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine
CID 135247260
6-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-4-naphthalen-1-yl-2-phenyl-1,2-dihydropyrimidine
CID 137302868
6-[4-[4-(4-Fluorophenyl)phenyl]naphthalen-1-yl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 167237259
6-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]-9,9-difluoro-N'-[phenyl-(1-phenylethylamino)methyl]fluorene-3-carboximidamide
CID 173771662
(7Z)-5-(9,9-dimethylfluoren-2-yl)-7-[(9,9-dimethylfluoren-2-yl)methylidene]benzo[d][2]benzazepine
CID 154717805
2,4-Diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 68225393
6-(4-Methylphenyl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidine
CID 68341442
N-[amino-(3,5-diphenylphenyl)methylidene]-N'-[1-(3,5-diphenylphenyl)ethenyl]-9,9'-spirobi[fluorene]-2-carboximidamide
CID 68357755

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine?
The IUPAC name of 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine (CID 130452962) is 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine?
The canonical SMILES for 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine is C1=C(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)NC(c2ccccc2)N=C1c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine?
The InChIKey is TXWMAOCCSZCGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2/c1-5-19-43(20-6-1)48-35-49(44-21-7-2-8-22-44)38-52(37-48)62-42-63(67-64(66-62)46-25-11-4-12-26-46)53-39-50(45-23-9-3-10-24-45)36-51(40-53)47-33-34-57-56-29-15-18-32-60(56)65(61(57)41-47)58-30-16-13-27-54(58)55-28-14-17-31-59(55)65/h1-42,64,67H.
What are the key properties of 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine?
4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine has a molecular weight of 853.08 g/mol, XLogP of 15.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-2-phenyl-6-[3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,2-dihydropyrimidine is sourced from PubChem (CID 130452962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).