2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine

C62H44N2 — CID 142480360

IUPAC2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C62H44N2/c1-61(2)52-27-12-14-29-54(52)62(55-30-15-13-28-53(55)61)51-37-36-48(47-25-16-24-46(38-47)43-34-32-42(33-35-43)41-18-6-3-7-19-41)39-50(51)59-49(26-17-31-56(59)62)60-63-57(44-20-8-4-9-21-44)40-58(64-60)45-22-10-5-11-23-45/h3-40H,1-2H3
InChIKeyLMMNDEGQPWRKHG-UHFFFAOYSA-N
MW817.05 g/mol
LogP15.48
Rot. Bonds6

About 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine

2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine (PubChem CID 142480360) has the molecular formula C62H44N2 and a molecular weight of 817.05 g/mol. Its IUPAC name is 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
PubChem CID142480360
Molecular FormulaC62H44N2
Molecular Weight817.05 g/mol
Exact Mass816.35
IUPAC Name2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C62H44N2/c1-61(2)52-27-12-14-29-54(52)62(55-30-15-13-28-53(55)61)51-37-36-48(47-25-16-24-46(38-47)43-34-32-42(33-35-43)41-18-6-3-7-19-41)39-50(51)59-49(26-17-31-56(59)62)60-63-57(44-20-8-4-9-21-44)40-58(64-60)45-22-10-5-11-23-45/h3-40H,1-2H3
InChIKeyLMMNDEGQPWRKHG-UHFFFAOYSA-N
XLogP15.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6'-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 142480512
2-[9,9-dimethyl-6'-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 153293196
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858
4-[6'-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyridine
CID 142480534
2-[9,9-dimethyl-6'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 153293179
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 153302614
4-(9,9-dimethyl-6'-triphenylen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-2,6-diphenylpyridine
CID 153293199
7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 152784845
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(3-phenylphenyl)pyridine
CID 146661203

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine (CID 142480360) is 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine is CC1(C)c2ccccc2C2(c3ccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)cc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c2ccccc21.
What is the InChIKey of 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine?
The InChIKey is LMMNDEGQPWRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N2/c1-61(2)52-27-12-14-29-54(52)62(55-30-15-13-28-53(55)61)51-37-36-48(47-25-16-24-46(38-47)43-34-32-42(33-35-43)41-18-6-3-7-19-41)39-50(51)59-49(26-17-31-56(59)62)60-63-57(44-20-8-4-9-21-44)40-58(64-60)45-22-10-5-11-23-45/h3-40H,1-2H3.
What are the key properties of 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine?
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine has a molecular weight of 817.05 g/mol, XLogP of 15.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142480360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).