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

C53H40N4 — CID 177411684

IUPAC2-(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
SMILESCCCCCc1ccc(-c2c3nc(cc4[nH]c(c(-c5ccccc5)c5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C53H40N4/c1-2-3-5-16-33-27-29-35(30-28-33)49-52-42-25-14-10-21-38(42)46(56-52)31-44-36-19-8-12-23-40(36)50(54-44)48(34-17-6-4-7-18-34)51-41-24-13-9-20-37(41)45(55-51)32-47-39-22-11-15-26-43(39)53(49)57-47/h4,6-15,17-32,54,57H,2-3,5,16H2,1H3/b44-31-,45-32-,46-31-,47-32-,50-48-,51-48-,52-49-,53-49-
InChIKeyWQOWXSCCVBHEBO-FVRBVSHSSA-N
MW732.93 g/mol
LogP14.36
Rot. Bonds6

About 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

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 (PubChem CID 177411684) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID177411684
Molecular FormulaC53H40N4
Molecular Weight732.93 g/mol
Exact Mass732.33
IUPAC Name2-(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
SMILESCCCCCc1ccc(-c2c3nc(cc4[nH]c(c(-c5ccccc5)c5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C53H40N4/c1-2-3-5-16-33-27-29-35(30-28-33)49-52-42-25-14-10-21-38(42)46(56-52)31-44-36-19-8-12-23-40(36)50(54-44)48(34-17-6-4-7-18-34)51-41-24-13-9-20-37(41)45(55-51)32-47-39-22-11-15-26-43(39)53(49)57-47/h4,6-15,17-32,54,57H,2-3,5,16H2,1H3/b44-31-,45-32-,46-31-,47-32-,50-48-,51-48-,52-49-,53-49-
InChIKeyWQOWXSCCVBHEBO-FVRBVSHSSA-N
XLogP14.36
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 514.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1ccc(-c2c3nc(cc4[nH]c(c(-c5ccccc5)c5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is WQOWXSCCVBHEBO-FVRBVSHSSA-N. The full InChI is InChI=1S/C53H40N4/c1-2-3-5-16-33-27-29-35(30-28-33)49-52-42-25-14-10-21-38(42)46(56-52)31-44-36-19-8-12-23-40(36)50(54-44)48(34-17-6-4-7-18-34)51-41-24-13-9-20-37(41)45(55-51)32-47-39-22-11-15-26-43(39)53(49)57-47/h4,6-15,17-32,54,57H,2-3,5,16H2,1H3/b44-31-,45-32-,46-31-,47-32-,50-48-,51-48-,52-49-,53-49-.
What are the key properties of 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?
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 has a molecular weight of 732.93 g/mol, XLogP of 14.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).