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

C63H66N4 — CID 118345693

IUPAC2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21
InChIInChI=1S/C63H66N4/c1-5-7-9-11-13-21-39-63(40-22-14-12-10-8-6-2)55-41-46(4)29-37-53(55)54-38-36-52(42-56(54)63)60-44-59(51-34-32-48(33-35-51)47-30-27-45(3)28-31-47)66-62(67-60)61-64-57(49-23-17-15-18-24-49)43-58(65-61)50-25-19-16-20-26-50/h15-20,23-38,41-44H,5-14,21-22,39-40H2,1-4H3
InChIKeyCTXKAKQCSXDAIY-UHFFFAOYSA-N
MW879.25 g/mol
LogP17.65
Rot. Bonds20

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

2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine (PubChem CID 118345693) has the molecular formula C63H66N4 and a molecular weight of 879.25 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
PubChem CID118345693
Molecular FormulaC63H66N4
Molecular Weight879.25 g/mol
Exact Mass878.53
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)nc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)n3)cc21
InChIInChI=1S/C63H66N4/c1-5-7-9-11-13-21-39-63(40-22-14-12-10-8-6-2)55-41-46(4)29-37-53(55)54-38-36-52(42-56(54)63)60-44-59(51-34-32-48(33-35-51)47-30-27-45(3)28-31-47)66-62(67-60)61-64-57(49-23-17-15-18-24-49)43-58(65-61)50-25-19-16-20-26-50/h15-20,23-38,41-44H,5-14,21-22,39-40H2,1-4H3
InChIKeyCTXKAKQCSXDAIY-UHFFFAOYSA-N
XLogP17.65
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.25
LogP ≤ 517.65
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-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
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
4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
CID 123990852
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
2-methyl-6-[6-[6-(7-methyl-9,9-dioctylfluoren-2-yl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 58850538
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
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine (CID 118345693) is 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(C)cc5)cc4)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-[4-(4-methylphenyl)phenyl]pyrimidine?
The InChIKey is CTXKAKQCSXDAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N4/c1-5-7-9-11-13-21-39-63(40-22-14-12-10-8-6-2)55-41-46(4)29-37-53(55)54-38-36-52(42-56(54)63)60-44-59(51-34-32-48(33-35-51)47-30-27-45(3)28-31-47)66-62(67-60)61-64-57(49-23-17-15-18-24-49)43-58(65-61)50-25-19-16-20-26-50/h15-20,23-38,41-44H,5-14,21-22,39-40H2,1-4H3.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine?
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine has a molecular weight of 879.25 g/mol, XLogP of 17.65, 20 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-[4-(4-methylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 118345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).