8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone

C50H58N14O4 — CID 102332807

IUPAC8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone
SMILESCN1CCN2CN3C(=O)N4CN(CCN(C)CCN5CN6C(=O)N7CN(CC1)CN1C(=O)N(C5)C6(c5ccccc5)C71c1ccccc1)CN1C(=O)N(C2)C3(c2ccccc2)C41c1ccccc1
InChIInChI=1S/C50H58N14O4/c1-51-23-27-53-31-57-43(65)61-35-55(36-62-44(66)58(32-53)47(57,39-15-7-3-8-16-39)49(61,62)41-19-11-5-12-20-41)29-25-52(2)26-30-56-37-63-45(67)59-33-54(28-24-51)34-60-46(68)64(38-56)50(63,42-21-13-6-14-22-42)48(59,60)40-17-9-4-10-18-40/h3-22H,23-38H2,1-2H3
InChIKeyCTXYONYQSDUWIT-UHFFFAOYSA-N
MW919.11 g/mol
LogP3.15
Rot. Bonds4

About 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone

8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone (PubChem CID 102332807) has the molecular formula C50H58N14O4 and a molecular weight of 919.11 g/mol. Its IUPAC name is 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone.

Molecular Properties

Compound Name8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone
PubChem CID102332807
Molecular FormulaC50H58N14O4
Molecular Weight919.11 g/mol
Exact Mass918.48
IUPAC Name8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone
SMILESCN1CCN2CN3C(=O)N4CN(CCN(C)CCN5CN6C(=O)N7CN(CC1)CN1C(=O)N(C5)C6(c5ccccc5)C71c1ccccc1)CN1C(=O)N(C2)C3(c2ccccc2)C41c1ccccc1
InChIInChI=1S/C50H58N14O4/c1-51-23-27-53-31-57-43(65)61-35-55(36-62-44(66)58(32-53)47(57,39-15-7-3-8-16-39)49(61,62)41-19-11-5-12-20-41)29-25-52(2)26-30-56-37-63-45(67)59-33-54(28-24-51)34-60-46(68)64(38-56)50(63,42-21-13-6-14-22-42)48(59,60)40-17-9-4-10-18-40/h3-22H,23-38H2,1-2H3
InChIKeyCTXYONYQSDUWIT-UHFFFAOYSA-N
XLogP3.15
TPSA113.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500919.11
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone?
The IUPAC name of 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone (CID 102332807) is 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone.
What is the SMILES notation for 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone?
The canonical SMILES for 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone is CN1CCN2CN3C(=O)N4CN(CCN(C)CCN5CN6C(=O)N7CN(CC1)CN1C(=O)N(C5)C6(c5ccccc5)C71c1ccccc1)CN1C(=O)N(C2)C3(c2ccccc2)C41c1ccccc1.
What is the InChIKey of 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone?
The InChIKey is CTXYONYQSDUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N14O4/c1-51-23-27-53-31-57-43(65)61-35-55(36-62-44(66)58(32-53)47(57,39-15-7-3-8-16-39)49(61,62)41-19-11-5-12-20-41)29-25-52(2)26-30-56-37-63-45(67)59-33-54(28-24-51)34-60-46(68)64(38-56)50(63,42-21-13-6-14-22-42)48(59,60)40-17-9-4-10-18-40/h3-22H,23-38H2,1-2H3.
What are the key properties of 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone?
8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone has a molecular weight of 919.11 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-dimethyl-16,17,33,34-tetraphenyl-1,3,5,8,11,13,15,18,20,22,25,28,30,32-tetradecazanonacyclo[26.6.1.15,32.111,18.115,22.03,33.013,17.016,20.030,34]octatriacontane-2,14,19,31-tetrone is sourced from PubChem (CID 102332807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).