2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine

C92H106N4 — CID 118345393

IUPAC2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)cc7)cc6)ccc4-5)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21
InChIInChI=1S/C92H106N4/c1-7-11-15-19-23-33-57-91(58-34-24-20-16-12-8-2)81-61-68(6)43-53-77(81)79-55-51-75(63-83(79)91)87-66-88(96-90(95-87)89-93-85(72-37-29-27-30-38-72)65-86(94-89)73-39-31-28-32-40-73)76-52-56-80-78-54-50-74(71-48-46-70(47-49-71)69-44-41-67(5)42-45-69)62-82(78)92(84(80)64-76,59-35-25-21-17-13-9-3)60-36-26-22-18-14-10-4/h27-32,37-56,61-66H,7-26,33-36,57-60H2,1-6H3
InChIKeyNKABFFXASYFOGI-UHFFFAOYSA-N
MW1267.89 g/mol
LogP27.09
Rot. Bonds35

About 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine

2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine (PubChem CID 118345393) has the molecular formula C92H106N4 and a molecular weight of 1267.89 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
PubChem CID118345393
Molecular FormulaC92H106N4
Molecular Weight1267.89 g/mol
Exact Mass1266.84
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)cc7)cc6)ccc4-5)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21
InChIInChI=1S/C92H106N4/c1-7-11-15-19-23-33-57-91(58-34-24-20-16-12-8-2)81-61-68(6)43-53-77(81)79-55-51-75(63-83(79)91)87-66-88(96-90(95-87)89-93-85(72-37-29-27-30-38-72)65-86(94-89)73-39-31-28-32-40-73)76-52-56-80-78-54-50-74(71-48-46-70(47-49-71)69-44-41-67(5)42-45-69)62-82(78)92(84(80)64-76,59-35-25-21-17-13-9-3)60-36-26-22-18-14-10-4/h27-32,37-56,61-66H,7-26,33-36,57-60H2,1-6H3
InChIKeyNKABFFXASYFOGI-UHFFFAOYSA-N
XLogP27.09
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.89
LogP ≤ 527.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine
CID 118345427
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 118345499
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
CID 123990852
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[3-[6-[4-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345496
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-methyl-6-[6-[6-(7-methyl-9,9-dioctylfluoren-2-yl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 58850538

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine (CID 118345393) is 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(-c7ccc(C)cc7)cc6)ccc4-5)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine?
The InChIKey is NKABFFXASYFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H106N4/c1-7-11-15-19-23-33-57-91(58-34-24-20-16-12-8-2)81-61-68(6)43-53-77(81)79-55-51-75(63-83(79)91)87-66-88(96-90(95-87)89-93-85(72-37-29-27-30-38-72)65-86(94-89)73-39-31-28-32-40-73)76-52-56-80-78-54-50-74(71-48-46-70(47-49-71)69-44-41-67(5)42-45-69)62-82(78)92(84(80)64-76,59-35-25-21-17-13-9-3)60-36-26-22-18-14-10-4/h27-32,37-56,61-66H,7-26,33-36,57-60H2,1-6H3.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine?
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine has a molecular weight of 1267.89 g/mol, XLogP of 27.09, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine is sourced from PubChem (CID 118345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).