2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene

C151H219F5N2O8 — CID 158068121

IUPAC2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCC(C2CCC(c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)CC2)CC1.CC1COC(c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)OC1.CF.CF.CF.CF.CF.Cc1cnc(-c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)nc1
InChIInChI=1S/C42H52O2.C40H38N2O2.C40H42O4.12C2H6.5CH3F/c1-28-10-12-29(13-11-28)30-14-16-31(17-15-30)32-18-20-33(21-19-32)36-26-43-39-24-22-34-6-2-4-8-37(34)41(39)42-38-9-5-3-7-35(38)23-25-40(42)44-27-36;1-26-22-41-40(42-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-43-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)44-25-33;1-26-22-43-40(44-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-41-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)42-25-33;17*1-2/h18-25,28-31,36H,2-17,26-27H2,1H3;10-23,33H,2-9,24-25H2,1H3;10-21,26,33,40H,2-9,22-25H2,1H3;12*1-2H3;5*1H3
InChIKeyFLMICMFAIIBJBF-UHFFFAOYSA-N
MW2285.41 g/mol
LogP44.12
Rot. Bonds9

About 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene

2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene (PubChem CID 158068121) has the molecular formula C151H219F5N2O8 and a molecular weight of 2285.41 g/mol. Its IUPAC name is 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene.

Molecular Properties

Compound Name2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene
PubChem CID158068121
Molecular FormulaC151H219F5N2O8
Molecular Weight2285.41 g/mol
Exact Mass2283.67
IUPAC Name2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCC(C2CCC(c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)CC2)CC1.CC1COC(c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)OC1.CF.CF.CF.CF.CF.Cc1cnc(-c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)nc1
InChIInChI=1S/C42H52O2.C40H38N2O2.C40H42O4.12C2H6.5CH3F/c1-28-10-12-29(13-11-28)30-14-16-31(17-15-30)32-18-20-33(21-19-32)36-26-43-39-24-22-34-6-2-4-8-37(34)41(39)42-38-9-5-3-7-35(38)23-25-40(42)44-27-36;1-26-22-41-40(42-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-43-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)44-25-33;1-26-22-43-40(44-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-41-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)42-25-33;17*1-2/h18-25,28-31,36H,2-17,26-27H2,1H3;10-23,33H,2-9,24-25H2,1H3;10-21,26,33,40H,2-9,22-25H2,1H3;12*1-2H3;5*1H3
InChIKeyFLMICMFAIIBJBF-UHFFFAOYSA-N
XLogP44.12
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms166
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002285.41
LogP ≤ 544.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene?
The IUPAC name of 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene (CID 158068121) is 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene.
What is the SMILES notation for 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene?
The canonical SMILES for 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCC(C2CCC(c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)CC2)CC1.CC1COC(c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)OC1.CF.CF.CF.CF.CF.Cc1cnc(-c2ccc(-c3ccc(C4COc5ccc6c(c5-c5c(ccc7c5CCCC7)OC4)CCCC6)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene?
The InChIKey is FLMICMFAIIBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O2.C40H38N2O2.C40H42O4.12C2H6.5CH3F/c1-28-10-12-29(13-11-28)30-14-16-31(17-15-30)32-18-20-33(21-19-32)36-26-43-39-24-22-34-6-2-4-8-37(34)41(39)42-38-9-5-3-7-35(38)23-25-40(42)44-27-36;1-26-22-41-40(42-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-43-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)44-25-33;1-26-22-43-40(44-23-26)32-16-14-28(15-17-32)27-10-12-29(13-11-27)33-24-41-36-20-18-30-6-2-4-8-34(30)38(36)39-35-9-5-3-7-31(35)19-21-37(39)42-25-33;17*1-2/h18-25,28-31,36H,2-17,26-27H2,1H3;10-23,33H,2-9,24-25H2,1H3;10-21,26,33,40H,2-9,22-25H2,1H3;12*1-2H3;5*1H3.
What are the key properties of 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene?
2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene has a molecular weight of 2285.41 g/mol, XLogP of 44.12, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-yl)phenyl]phenyl]-5-methylpyrimidine;ethane;fluoromethane;14-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene;14-[4-[4-(5-methyl-1,3-dioxan-2-yl)phenyl]phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaene is sourced from PubChem (CID 158068121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).