8,25-bis(2-aminoethyl)-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

C52H64N16O4 — CID 102332805

IUPAC8,25-bis(2-aminoethyl)-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
SMILESNCCN1CCN2CN3C(=O)N4CN(CCN(CCN)CCN5CN6C(=O)N7CN(CC1)CN1C(=O)N(C5)C6(c5ccccc5)C71c1ccccc1)CN1C(=O)N(C2)C3(c2ccccc2)C41c1ccccc1
InChIInChI=1S/C52H64N16O4/c53-21-23-55-25-29-57-33-61-45(69)63-35-58(36-64-46(70)62(34-57)49(61,41-13-5-1-6-14-41)50(63,64)42-15-7-2-8-16-42)30-26-56(24-22-54)28-32-60-39-67-47(71)65-37-59(31-27-55)38-66-48(72)68(40-60)52(67,44-19-11-4-12-20-44)51(65,66)43-17-9-3-10-18-43/h1-20H,21-40,53-54H2
InChIKeyOUBFBEDUIGPPEM-UHFFFAOYSA-N
MW977.19 g/mol
LogP1.81
Rot. Bonds8

About 8,25-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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 102332805) has the molecular formula C52H64N16O4 and a molecular weight of 977.19 g/mol. Its IUPAC name is 8,25-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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 CID102332805
Molecular FormulaC52H64N16O4
Molecular Weight977.19 g/mol
Exact Mass976.53
IUPAC Name8,25-bis(2-aminoethyl)-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
SMILESNCCN1CCN2CN3C(=O)N4CN(CCN(CCN)CCN5CN6C(=O)N7CN(CC1)CN1C(=O)N(C5)C6(c5ccccc5)C71c1ccccc1)CN1C(=O)N(C2)C3(c2ccccc2)C41c1ccccc1
InChIInChI=1S/C52H64N16O4/c53-21-23-55-25-29-57-33-61-45(69)63-35-58(36-64-46(70)62(34-57)49(61,41-13-5-1-6-14-41)50(63,64)42-15-7-2-8-16-42)30-26-56(24-22-54)28-32-60-39-67-47(71)65-37-59(31-27-55)38-66-48(72)68(40-60)52(67,44-19-11-4-12-20-44)51(65,66)43-17-9-3-10-18-43/h1-20H,21-40,53-54H2
InChIKeyOUBFBEDUIGPPEM-UHFFFAOYSA-N
XLogP1.81
TPSA165.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 8,25-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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 102332805) is 8,25-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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 NCCN1CCN2CN3C(=O)N4CN(CCN(CCN)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-bis(2-aminoethyl)-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 OUBFBEDUIGPPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N16O4/c53-21-23-55-25-29-57-33-61-45(69)63-35-58(36-64-46(70)62(34-57)49(61,41-13-5-1-6-14-41)50(63,64)42-15-7-2-8-16-42)30-26-56(24-22-54)28-32-60-39-67-47(71)65-37-59(31-27-55)38-66-48(72)68(40-60)52(67,44-19-11-4-12-20-44)51(65,66)43-17-9-3-10-18-43/h1-20H,21-40,53-54H2.
What are the key properties of 8,25-bis(2-aminoethyl)-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-bis(2-aminoethyl)-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 977.19 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-bis(2-aminoethyl)-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 102332805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).