14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene

C42H38N6O2 — CID 153437694

IUPAC14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene
SMILESCOc1ccc(Cn2nc3c4c(nccc42)N(C2CCOCC2)Cc2nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc2-3)cc1
InChIInChI=1S/C42H38N6O2/c1-49-35-19-17-30(18-20-35)27-47-38-21-24-43-41-39(38)40(45-47)36-28-48(44-37(36)29-46(41)34-22-25-50-26-23-34)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,28,34H,22-23,25-27,29H2,1H3
InChIKeyACVZLKURPPZVCX-UHFFFAOYSA-N
MW658.81 g/mol
LogP7.69
Rot. Bonds8

About 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene

14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene (PubChem CID 153437694) has the molecular formula C42H38N6O2 and a molecular weight of 658.81 g/mol. Its IUPAC name is 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene.

Molecular Properties

Compound Name14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene
PubChem CID153437694
Molecular FormulaC42H38N6O2
Molecular Weight658.81 g/mol
Exact Mass658.31
IUPAC Name14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene
SMILESCOc1ccc(Cn2nc3c4c(nccc42)N(C2CCOCC2)Cc2nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc2-3)cc1
InChIInChI=1S/C42H38N6O2/c1-49-35-19-17-30(18-20-35)27-47-38-21-24-43-41-39(38)40(45-47)36-28-48(44-37(36)29-46(41)34-22-25-50-26-23-34)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,28,34H,22-23,25-27,29H2,1H3
InChIKeyACVZLKURPPZVCX-UHFFFAOYSA-N
XLogP7.69
TPSA70.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene?
The IUPAC name of 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene (CID 153437694) is 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene.
What is the SMILES notation for 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene?
The canonical SMILES for 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene is COc1ccc(Cn2nc3c4c(nccc42)N(C2CCOCC2)Cc2nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc2-3)cc1.
What is the InChIKey of 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene?
The InChIKey is ACVZLKURPPZVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O2/c1-49-35-19-17-30(18-20-35)27-47-38-21-24-43-41-39(38)40(45-47)36-28-48(44-37(36)29-46(41)34-22-25-50-26-23-34)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,28,34H,22-23,25-27,29H2,1H3.
What are the key properties of 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene?
14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene has a molecular weight of 658.81 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-methoxyphenyl)methyl]-8-(oxan-4-yl)-4-trityl-4,5,8,10,14,15-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,5,9,11,13(16)-hexaene is sourced from PubChem (CID 153437694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).