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

C59H40N2 — CID 145110825

IUPAC2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccccc2)=NC1c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1
InChIInChI=1S/C59H40N2/c1-3-14-39(15-4-1)40-30-32-43(33-31-40)56-38-57(61-58(60-56)44-16-5-2-6-17-44)47-19-13-18-45(36-47)41-26-28-42(29-27-41)46-34-35-51-50-22-9-12-25-54(50)59(55(51)37-46)52-23-10-7-20-48(52)49-21-8-11-24-53(49)59/h1-38,57H,(H,60,61)
InChIKeyRZMCEEMZPQWJHK-UHFFFAOYSA-N
MW776.98 g/mol
LogP14.16
Rot. Bonds6

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

2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine (PubChem CID 145110825) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
PubChem CID145110825
Molecular FormulaC59H40N2
Molecular Weight776.98 g/mol
Exact Mass776.32
IUPAC Name2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccccc2)=NC1c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1
InChIInChI=1S/C59H40N2/c1-3-14-39(15-4-1)40-30-32-43(33-31-40)56-38-57(61-58(60-56)44-16-5-2-6-17-44)47-19-13-18-45(36-47)41-26-28-42(29-27-41)46-34-35-51-50-22-9-12-25-54(50)59(55(51)37-46)52-23-10-7-20-48(52)49-21-8-11-24-53(49)59/h1-38,57H,(H,60,61)
InChIKeyRZMCEEMZPQWJHK-UHFFFAOYSA-N
XLogP14.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 514.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
10-phenyl-2'-[3-[4-phenyl-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263663
10-phenyl-2'-[2-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263552
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,4-dihydropyrimidine
CID 130378906
8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline
CID 146547554
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine (CID 145110825) is 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine is C1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccccc2)=NC1c1cccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1.
What is the InChIKey of 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine?
The InChIKey is RZMCEEMZPQWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2/c1-3-14-39(15-4-1)40-30-32-43(33-31-40)56-38-57(61-58(60-56)44-16-5-2-6-17-44)47-19-13-18-45(36-47)41-26-28-42(29-27-41)46-34-35-51-50-22-9-12-25-54(50)59(55(51)37-46)52-23-10-7-20-48(52)49-21-8-11-24-53(49)59/h1-38,57H,(H,60,61).
What are the key properties of 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine?
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine has a molecular weight of 776.98 g/mol, XLogP of 14.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 145110825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).