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

C82H96N2OS — CID 118345616

IUPAC4-[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
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-33-59-50-71(62(46-58(59)6)34-28-24-20-16-12-8-2)76-55-77(84-82(83-76)66-43-44-80-74(53-66)75-54-73-69-37-31-32-38-78(69)85-79(73)56-81(75)86-80)72-52-63(35-29-25-21-17-13-9-3)70(51-64(72)36-30-26-22-18-14-10-4)65-42-41-61-47-67-45-57(5)39-40-60(67)48-68(61)49-65/h31-32,37-56H,7-30,33-36H2,1-6H3
InChIKeyOSXNSVHJYJIOGX-UHFFFAOYSA-N
MW1157.75 g/mol
LogP25.95
Rot. Bonds32

About 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

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 (PubChem CID 118345616) has the molecular formula C82H96N2OS and a molecular weight of 1157.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118345616
Molecular FormulaC82H96N2OS
Molecular Weight1157.75 g/mol
Exact Mass1156.72
IUPAC Name4-[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
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-33-59-50-71(62(46-58(59)6)34-28-24-20-16-12-8-2)76-55-77(84-82(83-76)66-43-44-80-74(53-66)75-54-73-69-37-31-32-38-78(69)85-79(73)56-81(75)86-80)72-52-63(35-29-25-21-17-13-9-3)70(51-64(72)36-30-26-22-18-14-10-4)65-42-41-61-47-67-45-57(5)39-40-60(67)48-68(61)49-65/h31-32,37-56H,7-30,33-36H2,1-6H3
InChIKeyOSXNSVHJYJIOGX-UHFFFAOYSA-N
XLogP25.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.75
LogP ≤ 525.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
CID 118345620
4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
2-[8-(2-dibenzofuran-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192055
1-methyldibenzothiophene;2-(8-methyldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-methyl-8-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran;2-methyl-8-phenyldibenzothiophene;7-methyl-2-phenyldibenzothiophene
CID 158508614
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
2-dibenzofuran-2-yl-4-(3-naphtho[3,2-b][1]benzothiol-8-ylphenyl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-6-phenyl-1,3,5-triazine;2-[3-(3-naphtho[6,7-b][1]benzofuran-10-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157489549
12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 167043802
7-[4-(10-phenylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185619
7-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-16-oxa-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130185863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc5cc6cc(C)ccc6cc5c4)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 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?
The InChIKey is OSXNSVHJYJIOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-33-59-50-71(62(46-58(59)6)34-28-24-20-16-12-8-2)76-55-77(84-82(83-76)66-43-44-80-74(53-66)75-54-73-69-37-31-32-38-78(69)85-79(73)56-81(75)86-80)72-52-63(35-29-25-21-17-13-9-3)70(51-64(72)36-30-26-22-18-14-10-4)65-42-41-61-47-67-45-57(5)39-40-60(67)48-68(61)49-65/h31-32,37-56H,7-30,33-36H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1157.75 g/mol, XLogP of 25.95, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118345616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).