4-[4-(10-methylanthracen-1-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 118345636

IUPAC4-[4-(10-methylanthracen-1-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(-c4cccc5c(C)c6ccccc6cc45)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-36-59-49-70(60(48-57(59)5)37-28-24-20-16-12-8-2)76-55-77(84-82(83-76)64-46-47-80-74(53-64)75-54-73-68-42-33-34-45-78(68)85-79(73)56-81(75)86-80)71-51-62(38-29-25-21-17-13-9-3)69(50-63(71)39-30-26-22-18-14-10-4)67-44-35-43-66-58(6)65-41-32-31-40-61(65)52-72(66)67/h31-35,40-56H,7-30,36-39H2,1-6H3
InChIKeyHOVGJEZUVICAAS-UHFFFAOYSA-N
MW1157.75 g/mol
LogP25.95
Rot. Bonds32

About 4-[4-(10-methylanthracen-1-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-(10-methylanthracen-1-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 118345636) has the molecular formula C82H96N2OS and a molecular weight of 1157.75 g/mol. Its IUPAC name is 4-[4-(10-methylanthracen-1-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-(10-methylanthracen-1-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 CID118345636
Molecular FormulaC82H96N2OS
Molecular Weight1157.75 g/mol
Exact Mass1156.72
IUPAC Name4-[4-(10-methylanthracen-1-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(-c4cccc5c(C)c6ccccc6cc45)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-36-59-49-70(60(48-57(59)5)37-28-24-20-16-12-8-2)76-55-77(84-82(83-76)64-46-47-80-74(53-64)75-54-73-68-42-33-34-45-78(68)85-79(73)56-81(75)86-80)71-51-62(38-29-25-21-17-13-9-3)69(50-63(71)39-30-26-22-18-14-10-4)67-44-35-43-66-58(6)65-41-32-31-40-61(65)52-72(66)67/h31-35,40-56H,7-30,36-39H2,1-6H3
InChIKeyHOVGJEZUVICAAS-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-(10-methylanthracen-1-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(10-methylanthracen-1-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-(10-methylanthracen-1-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 118345636) is 4-[4-(10-methylanthracen-1-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-(10-methylanthracen-1-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-(10-methylanthracen-1-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(-c4cccc5c(C)c6ccccc6cc45)cc3CCCCCCCC)nc(-c3ccc4sc5cc6oc7ccccc7c6cc5c4c3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 4-[4-(10-methylanthracen-1-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 HOVGJEZUVICAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H96N2OS/c1-7-11-15-19-23-27-36-59-49-70(60(48-57(59)5)37-28-24-20-16-12-8-2)76-55-77(84-82(83-76)64-46-47-80-74(53-64)75-54-73-68-42-33-34-45-78(68)85-79(73)56-81(75)86-80)71-51-62(38-29-25-21-17-13-9-3)69(50-63(71)39-30-26-22-18-14-10-4)67-44-35-43-66-58(6)65-41-32-31-40-61(65)52-72(66)67/h31-35,40-56H,7-30,36-39H2,1-6H3.
What are the key properties of 4-[4-(10-methylanthracen-1-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-(10-methylanthracen-1-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-(10-methylanthracen-1-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 118345636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).