bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene

C44H44NO5+ — CID 139251874

IUPACbis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene
SMILESC#Cc1ccc(C[NH2+]Cc2ccc(C#C)cc2)cc1.c1cc2ccc1COCCOCCOCc1ccc(cc1)OCc1ccc(cc1)CO2
InChIInChI=1S/C26H28O5.C18H15N/c1-2-24-4-3-23(1)19-30-25-9-5-21(6-10-25)17-28-15-13-27-14-16-29-18-22-7-11-26(12-8-22)31-20-24;1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-12H,13-20H2;1-2,5-12,19H,13-14H2/p+1
InChIKeyOKWZQNLQEPGSGM-UHFFFAOYSA-O
MW666.84 g/mol
LogP6.82
Rot. Bonds4

About bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene

bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene (PubChem CID 139251874) has the molecular formula C44H44NO5+ and a molecular weight of 666.84 g/mol. Its IUPAC name is bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene.

Molecular Properties

Compound Namebis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene
PubChem CID139251874
Molecular FormulaC44H44NO5+
Molecular Weight666.84 g/mol
Exact Mass666.32
IUPAC Namebis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene
SMILESC#Cc1ccc(C[NH2+]Cc2ccc(C#C)cc2)cc1.c1cc2ccc1COCCOCCOCc1ccc(cc1)OCc1ccc(cc1)CO2
InChIInChI=1S/C26H28O5.C18H15N/c1-2-24-4-3-23(1)19-30-25-9-5-21(6-10-25)17-28-15-13-27-14-16-29-18-22-7-11-26(12-8-22)31-20-24;1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-12H,13-20H2;1-2,5-12,19H,13-14H2/p+1
InChIKeyOKWZQNLQEPGSGM-UHFFFAOYSA-O
XLogP6.82
TPSA62.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene with MolForge

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Related Compounds

N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57401389
N,N'-bis[(4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 44458750
N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
CID 57390887
N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
CID 57390888
N,N'-bis[(4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
CID 57390889
N,N'-bis[(4-phenylmethoxyphenyl)methyl]dodecane-1,12-diamine
CID 145952909
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 17054334
N'-[3-[bis[(4-phenylmethoxyphenyl)methyl]amino]propyl]butane-1,4-diamine
CID 145985059
1-phenyl-N-[[4-[(4-phenylphenyl)methoxy]phenyl]methyl]methanamine
CID 172447120
N-[[4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 172454971
1-[4-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 67186985
1-[4-[2-(4-heptoxyphenyl)ethynyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 69289733

Frequently Asked Questions

What is the IUPAC name of bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene?
The IUPAC name of bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene (CID 139251874) is bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene.
What is the SMILES notation for bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene?
The canonical SMILES for bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene is C#Cc1ccc(C[NH2+]Cc2ccc(C#C)cc2)cc1.c1cc2ccc1COCCOCCOCc1ccc(cc1)OCc1ccc(cc1)CO2.
What is the InChIKey of bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene?
The InChIKey is OKWZQNLQEPGSGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28O5.C18H15N/c1-2-24-4-3-23(1)19-30-25-9-5-21(6-10-25)17-28-15-13-27-14-16-29-18-22-7-11-26(12-8-22)31-20-24;1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-12H,13-20H2;1-2,5-12,19H,13-14H2/p+1.
What are the key properties of bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene?
bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene has a molecular weight of 666.84 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-ethynylphenyl)methyl]azanium;2,9,15,18,21-pentaoxatetracyclo[21.2.2.24,7.210,13]hentriaconta-1(26),4,6,10,12,23(27),24,28,30-nonaene is sourced from PubChem (CID 139251874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).