2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene

C48H51N9O — CID 102311849

IUPAC2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene
SMILESCOc1ccc(N2c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc2n3)cc1
InChIInChI=1S/C48H51N9O/c1-34-10-14-36(15-11-34)55-43-28-39(52-22-4-5-23-52)29-44(49-43)56(37-16-12-35(2)13-17-37)46-31-41(54-26-8-9-27-54)33-48(51-46)57(38-18-20-42(58-3)21-19-38)47-32-40(30-45(55)50-47)53-24-6-7-25-53/h10-21,28-33H,4-9,22-27H2,1-3H3
InChIKeyCGEDFRUSJQLLNY-UHFFFAOYSA-N
MW770.00 g/mol
LogP11.02
Rot. Bonds7

About 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene

2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene (PubChem CID 102311849) has the molecular formula C48H51N9O and a molecular weight of 770.00 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene
PubChem CID102311849
Molecular FormulaC48H51N9O
Molecular Weight770.00 g/mol
Exact Mass769.42
IUPAC Name2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene
SMILESCOc1ccc(N2c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc2n3)cc1
InChIInChI=1S/C48H51N9O/c1-34-10-14-36(15-11-34)55-43-28-39(52-22-4-5-23-52)29-44(49-43)56(37-16-12-35(2)13-17-37)46-31-41(54-26-8-9-27-54)33-48(51-46)57(38-18-20-42(58-3)21-19-38)47-32-40(30-45(55)50-47)53-24-6-7-25-53/h10-21,28-33H,4-9,22-27H2,1-3H3
InChIKeyCGEDFRUSJQLLNY-UHFFFAOYSA-N
XLogP11.02
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.00
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene with MolForge

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Related Compounds

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CID 57276431

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene?
The IUPAC name of 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene (CID 102311849) is 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene.
What is the SMILES notation for 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene?
The canonical SMILES for 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene is COc1ccc(N2c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc(n3)N(c3ccc(C)cc3)c3cc(N4CCCC4)cc2n3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene?
The InChIKey is CGEDFRUSJQLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N9O/c1-34-10-14-36(15-11-34)55-43-28-39(52-22-4-5-23-52)29-44(49-43)56(37-16-12-35(2)13-17-37)46-31-41(54-26-8-9-27-54)33-48(51-46)57(38-18-20-42(58-3)21-19-38)47-32-40(30-45(55)50-47)53-24-6-7-25-53/h10-21,28-33H,4-9,22-27H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene?
2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene has a molecular weight of 770.00 g/mol, XLogP of 11.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-8,14-bis(4-methylphenyl)-5,11,17-tripyrrolidin-1-yl-2,8,14,19,20,21-hexazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene is sourced from PubChem (CID 102311849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).