2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C44H26N4 — CID 137252225

IUPAC2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC(#Cc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C44H26N4/c1-2-12-27(13-3-1)22-23-36-43-34-20-10-8-18-32(34)41(47-43)25-39-30-16-6-4-14-28(30)37(45-39)24-38-29-15-5-7-17-31(29)40(46-38)26-42-33-19-9-11-21-35(33)44(36)48-42/h1-21,24-26,45,48H/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-
InChIKeyOFPZLWILRUGHFM-TXOWFDKFSA-N
MW610.72 g/mol
LogP10.69
Rot. Bonds

About 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 137252225) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID137252225
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESC(#Cc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C44H26N4/c1-2-12-27(13-3-1)22-23-36-43-34-20-10-8-18-32(34)41(47-43)25-39-30-16-6-4-14-28(30)37(45-39)24-38-29-15-5-7-17-31(29)40(46-38)26-42-33-19-9-11-21-35(33)44(36)48-42/h1-21,24-26,45,48H/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-
InChIKeyOFPZLWILRUGHFM-TXOWFDKFSA-N
XLogP10.69
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 135437216
2-(trifluoromethyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137270161
2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 136688369
1-[2,3,6-tris(9H-carbazol-1-yl)-4-pyridinyl]-9H-carbazole
CID 154262736
2-(4-pentylphenyl)-20-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 177411684
1-(6-phenyl-2-pyridinyl)-9H-carbazole
CID 171438775
14-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 136823593
5-tert-butyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 136823596
2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
CID 177491454
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
1,3-bis(2-pyridin-4-ylethynyl)-9H-carbazole
CID 141448997
N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
CID 177412435

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 137252225) is 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is C(#Cc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is OFPZLWILRUGHFM-TXOWFDKFSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-12-27(13-3-1)22-23-36-43-34-20-10-8-18-32(34)41(47-43)25-39-30-16-6-4-14-28(30)37(45-39)24-38-29-15-5-7-17-31(29)40(46-38)26-42-33-19-9-11-21-35(33)44(36)48-42/h1-21,24-26,45,48H/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-.
What are the key properties of 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 610.72 g/mol, XLogP of 10.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 137252225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).