8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene

C53H78N4O2 — CID 11104775

IUPAC8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene
SMILESCOc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)Cc2ccc(cc2)C1
InChIInChI=1S/C53H78N4O2/c1-54-35-17-7-5-6-8-18-36-55(2)38-20-10-12-22-40-57(45-51-24-14-16-26-53(51)59-4)43-49-33-29-47(30-34-49)41-46-27-31-48(32-28-46)42-56(39-21-11-9-19-37-54)44-50-23-13-15-25-52(50)58-3/h13-16,23-34H,5-12,17-22,35-45H2,1-4H3
InChIKeyWGMIKGYQYXHTPN-UHFFFAOYSA-N
MW803.23 g/mol
LogP11.64
Rot. Bonds6

About 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene

8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene (PubChem CID 11104775) has the molecular formula C53H78N4O2 and a molecular weight of 803.23 g/mol. Its IUPAC name is 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene.

Molecular Properties

Compound Name8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene
PubChem CID11104775
Molecular FormulaC53H78N4O2
Molecular Weight803.23 g/mol
Exact Mass802.61
IUPAC Name8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene
SMILESCOc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)Cc2ccc(cc2)C1
InChIInChI=1S/C53H78N4O2/c1-54-35-17-7-5-6-8-18-36-55(2)38-20-10-12-22-40-57(45-51-24-14-16-26-53(51)59-4)43-49-33-29-47(30-34-49)41-46-27-31-48(32-28-46)42-56(39-21-11-9-19-37-54)44-50-23-13-15-25-52(50)58-3/h13-16,23-34H,5-12,17-22,35-45H2,1-4H3
InChIKeyWGMIKGYQYXHTPN-UHFFFAOYSA-N
XLogP11.64
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.23
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene?
The IUPAC name of 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene (CID 11104775) is 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene.
What is the SMILES notation for 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene?
The canonical SMILES for 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene is COc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)Cc2ccc(cc2)C1.
What is the InChIKey of 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene?
The InChIKey is WGMIKGYQYXHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N4O2/c1-54-35-17-7-5-6-8-18-36-55(2)38-20-10-12-22-40-57(45-51-24-14-16-26-53(51)59-4)43-49-33-29-47(30-34-49)41-46-27-31-48(32-28-46)42-56(39-21-11-9-19-37-54)44-50-23-13-15-25-52(50)58-3/h13-16,23-34H,5-12,17-22,35-45H2,1-4H3.
What are the key properties of 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene?
8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene has a molecular weight of 803.23 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,31-bis[(2-methoxyphenyl)methyl]-15,24-dimethyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene is sourced from PubChem (CID 11104775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).