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

C110H114N4OS — CID 118345496

IUPAC4-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7cc(-c8ccc(-c9ccc(C)cc9)cc8)nc(-c8ccccc8)n7)c6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C110H114N4OS/c1-7-11-15-19-23-32-61-109(62-33-24-20-16-12-8-2)95-65-76(6)45-56-87(95)89-58-53-84(69-97(89)109)101-73-102(114-108(113-101)86-55-60-105-93(67-86)94-71-92-91-41-30-31-42-103(91)115-104(92)74-106(94)116-105)85-54-59-90-88-57-52-82(68-96(88)110(98(90)70-85,63-34-25-21-17-13-9-3)64-35-26-22-18-14-10-4)81-39-36-40-83(66-81)100-72-99(111-107(112-100)80-37-28-27-29-38-80)79-50-48-78(49-51-79)77-46-43-75(5)44-47-77/h27-31,36-60,65-74H,7-26,32-35,61-64H2,1-6H3
InChIKeyLISQWDGHFNPFHH-UHFFFAOYSA-N
MW1540.22 g/mol
LogP33.02
Rot. Bonds36

About 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

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 (PubChem CID 118345496) has the molecular formula C110H114N4OS and a molecular weight of 1540.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID118345496
Molecular FormulaC110H114N4OS
Molecular Weight1540.22 g/mol
Exact Mass1538.87
IUPAC Name4-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7cc(-c8ccc(-c9ccc(C)cc9)cc8)nc(-c8ccccc8)n7)c6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21
InChIInChI=1S/C110H114N4OS/c1-7-11-15-19-23-32-61-109(62-33-24-20-16-12-8-2)95-65-76(6)45-56-87(95)89-58-53-84(69-97(89)109)101-73-102(114-108(113-101)86-55-60-105-93(67-86)94-71-92-91-41-30-31-42-103(91)115-104(92)74-106(94)116-105)85-54-59-90-88-57-52-82(68-96(88)110(98(90)70-85,63-34-25-21-17-13-9-3)64-35-26-22-18-14-10-4)81-39-36-40-83(66-81)100-72-99(111-107(112-100)80-37-28-27-29-38-80)79-50-48-78(49-51-79)77-46-43-75(5)44-47-77/h27-31,36-60,65-74H,7-26,32-35,61-64H2,1-6H3
InChIKeyLISQWDGHFNPFHH-UHFFFAOYSA-N
XLogP33.02
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.22
LogP ≤ 533.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-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 118345550
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-(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
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
2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500640
4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)-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 118345616
4-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
CID 137465858
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole
CID 158006457
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7cc(-c8ccc(-c9ccc(C)cc9)cc8)nc(-c8ccccc8)n7)c6)ccc4-5)nc(-c4ccc5sc6cc7oc8ccccc8c7cc6c5c4)n3)cc21.
What is the InChIKey of 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?
The InChIKey is LISQWDGHFNPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H114N4OS/c1-7-11-15-19-23-32-61-109(62-33-24-20-16-12-8-2)95-65-76(6)45-56-87(95)89-58-53-84(69-97(89)109)101-73-102(114-108(113-101)86-55-60-105-93(67-86)94-71-92-91-41-30-31-42-103(91)115-104(92)74-106(94)116-105)85-54-59-90-88-57-52-82(68-96(88)110(98(90)70-85,63-34-25-21-17-13-9-3)64-35-26-22-18-14-10-4)81-39-36-40-83(66-81)100-72-99(111-107(112-100)80-37-28-27-29-38-80)79-50-48-78(49-51-79)77-46-43-75(5)44-47-77/h27-31,36-60,65-74H,7-26,32-35,61-64H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1540.22 g/mol, XLogP of 33.02, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).