N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide

C52H34N4O2 — CID 139196313

IUPACN-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide
SMILESO=C(/N=C1\N=C(\c2ccccc2)O[C@]2(c3ccccc3)N=C(N=C2c2ccccc2)c2ccc(cc2)-c2cccc3cccc(c23)-c2ccc1cc2)c1ccccc1
InChIInChI=1S/C52H34N4O2/c57-50(41-17-7-2-8-18-41)54-48-39-31-27-35(28-32-39)44-25-13-21-37-22-14-26-45(46(37)44)36-29-33-40(34-30-36)49-53-47(38-15-5-1-6-16-38)52(56-49,43-23-11-4-12-24-43)58-51(55-48)42-19-9-3-10-20-42/h1-34H/b54-48-,55-51-/t52-/m0/s1
InChIKeyASPCDRPHWFLJOK-WFASZRCDSA-N
MW746.87 g/mol
LogP11.34
Rot. Bonds4

About N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide

N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide (PubChem CID 139196313) has the molecular formula C52H34N4O2 and a molecular weight of 746.87 g/mol. Its IUPAC name is N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide
PubChem CID139196313
Molecular FormulaC52H34N4O2
Molecular Weight746.87 g/mol
Exact Mass746.27
IUPAC NameN-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide
SMILESO=C(/N=C1\N=C(\c2ccccc2)O[C@]2(c3ccccc3)N=C(N=C2c2ccccc2)c2ccc(cc2)-c2cccc3cccc(c23)-c2ccc1cc2)c1ccccc1
InChIInChI=1S/C52H34N4O2/c57-50(41-17-7-2-8-18-41)54-48-39-31-27-35(28-32-39)44-25-13-21-37-22-14-26-45(46(37)44)36-29-33-40(34-30-36)49-53-47(38-15-5-1-6-16-38)52(56-49,43-23-11-4-12-24-43)58-51(55-48)42-19-9-3-10-20-42/h1-34H/b54-48-,55-51-/t52-/m0/s1
InChIKeyASPCDRPHWFLJOK-WFASZRCDSA-N
XLogP11.34
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide?
The IUPAC name of N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide (CID 139196313) is N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide.
What is the SMILES notation for N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide?
The canonical SMILES for N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide is O=C(/N=C1\N=C(\c2ccccc2)O[C@]2(c3ccccc3)N=C(N=C2c2ccccc2)c2ccc(cc2)-c2cccc3cccc(c23)-c2ccc1cc2)c1ccccc1.
What is the InChIKey of N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide?
The InChIKey is ASPCDRPHWFLJOK-WFASZRCDSA-N. The full InChI is InChI=1S/C52H34N4O2/c57-50(41-17-7-2-8-18-41)54-48-39-31-27-35(28-32-39)44-25-13-21-37-22-14-26-45(46(37)44)36-29-33-40(34-30-36)49-53-47(38-15-5-1-6-16-38)52(56-49,43-23-11-4-12-24-43)58-51(55-48)42-19-9-3-10-20-42/h1-34H/b54-48-,55-51-/t52-/m0/s1.
What are the key properties of N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide?
N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide has a molecular weight of 746.87 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4,5,7-triphenyl-6-oxa-3,8,31-triazahexacyclo[21.2.2.210,13.12,5.114,18.022,28]hentriaconta-1(26),2(31),3,7,10,12,14,16,18(28),19,21,23(27),24,29-tetradecaen-9-ylidene]benzamide is sourced from PubChem (CID 139196313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).