19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone

C52H64N16O4 — CID 102332808

IUPAC19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone
SMILESO=C1N2CN3CCNCCNCCN4CN5C(=O)N6CN(CCNCCNCCN7CN1C1(c8ccccc8)N(C7)C(=O)N(C3)C21c1ccccc1)CN1C(=O)N(C4)C5(c2ccccc2)C61c1ccccc1
InChIInChI=1S/C52H64N16O4/c69-45-61-33-57-29-25-53-21-22-55-27-31-59-37-65-47(71)67-39-60(40-68-48(72)66(38-59)51(65,43-17-9-3-10-18-43)52(67,68)44-19-11-4-12-20-44)32-28-56-24-23-54-26-30-58-35-63(45)50(42-15-7-2-8-16-42)49(61,41-13-5-1-6-14-41)62(34-57)46(70)64(50)36-58/h1-20,53-56H,21-40H2
InChIKeyPDUKNNMBGFVVRJ-UHFFFAOYSA-N
MW977.19 g/mol
LogP1.64
Rot. Bonds4

About 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone

19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone (PubChem CID 102332808) has the molecular formula C52H64N16O4 and a molecular weight of 977.19 g/mol. Its IUPAC name is 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone.

Molecular Properties

Compound Name19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone
PubChem CID102332808
Molecular FormulaC52H64N16O4
Molecular Weight977.19 g/mol
Exact Mass976.53
IUPAC Name19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone
SMILESO=C1N2CN3CCNCCNCCN4CN5C(=O)N6CN(CCNCCNCCN7CN1C1(c8ccccc8)N(C7)C(=O)N(C3)C21c1ccccc1)CN1C(=O)N(C4)C5(c2ccccc2)C61c1ccccc1
InChIInChI=1S/C52H64N16O4/c69-45-61-33-57-29-25-53-21-22-55-27-31-59-37-65-47(71)67-39-60(40-68-48(72)66(38-59)51(65,43-17-9-3-10-18-43)52(67,68)44-19-11-4-12-20-44)32-28-56-24-23-54-26-30-58-35-63(45)50(42-15-7-2-8-16-42)49(61,41-13-5-1-6-14-41)62(34-57)46(70)64(50)36-58/h1-20,53-56H,21-40H2
InChIKeyPDUKNNMBGFVVRJ-UHFFFAOYSA-N
XLogP1.64
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.19
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone?
The IUPAC name of 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone (CID 102332808) is 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone.
What is the SMILES notation for 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone?
The canonical SMILES for 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone is O=C1N2CN3CCNCCNCCN4CN5C(=O)N6CN(CCNCCNCCN7CN1C1(c8ccccc8)N(C7)C(=O)N(C3)C21c1ccccc1)CN1C(=O)N(C4)C5(c2ccccc2)C61c1ccccc1.
What is the InChIKey of 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone?
The InChIKey is PDUKNNMBGFVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N16O4/c69-45-61-33-57-29-25-53-21-22-55-27-31-59-37-65-47(71)67-39-60(40-68-48(72)66(38-59)51(65,43-17-9-3-10-18-43)52(67,68)44-19-11-4-12-20-44)32-28-56-24-23-54-26-30-58-35-63(45)50(42-15-7-2-8-16-42)49(61,41-13-5-1-6-14-41)62(34-57)46(70)64(50)36-58/h1-20,53-56H,21-40H2.
What are the key properties of 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone?
19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone has a molecular weight of 977.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20,39,40-tetraphenyl-1,3,5,8,11,14,16,18,21,23,25,28,31,34,36,38-hexadecazanonacyclo[32.6.1.15,38.114,21.118,25.03,39.016,20.019,23.036,40]tetratetracontane-2,17,22,37-tetrone is sourced from PubChem (CID 102332808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).