N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide

C60H41N5O2S — CID 173089913

IUPACN,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide
SMILESO=S(=O)(C1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c3ccccc23)C(c2ccccc2)=c2[nH]c(c3ccccc23)=C(c2ccccc2)c2[nH]c1c1ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H41N5O2S/c66-68(67,65(40-25-9-3-10-26-40)41-27-11-4-12-28-41)60-58-45-32-16-14-30-43(45)51(62-58)37-50-42-29-13-15-31-44(42)54(61-50)52(38-21-5-1-6-22-38)55-46-33-17-18-34-47(46)56(63-55)53(39-23-7-2-8-24-39)57-48-35-19-20-36-49(48)59(60)64-57/h1-37,61-64H
InChIKeyHUNVRZGLEFXMTQ-UHFFFAOYSA-N
MW896.09 g/mol
LogP10.57
Rot. Bonds6

About N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide

N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide (PubChem CID 173089913) has the molecular formula C60H41N5O2S and a molecular weight of 896.09 g/mol. Its IUPAC name is N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide.

Molecular Properties

Compound NameN,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide
PubChem CID173089913
Molecular FormulaC60H41N5O2S
Molecular Weight896.09 g/mol
Exact Mass895.30
IUPAC NameN,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide
SMILESO=S(=O)(C1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c3ccccc23)C(c2ccccc2)=c2[nH]c(c3ccccc23)=C(c2ccccc2)c2[nH]c1c1ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H41N5O2S/c66-68(67,65(40-25-9-3-10-26-40)41-27-11-4-12-28-41)60-58-45-32-16-14-30-43(45)51(62-58)37-50-42-29-13-15-31-44(42)54(61-50)52(38-21-5-1-6-22-38)55-46-33-17-18-34-47(46)56(63-55)53(39-23-7-2-8-24-39)57-48-35-19-20-36-49(48)59(60)64-57/h1-37,61-64H
InChIKeyHUNVRZGLEFXMTQ-UHFFFAOYSA-N
XLogP10.57
TPSA100.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.09
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide?
The IUPAC name of N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide (CID 173089913) is N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide.
What is the SMILES notation for N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide?
The canonical SMILES for N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide is O=S(=O)(C1=c2[nH]c(c3ccccc23)=Cc2[nH]c(c3ccccc23)C(c2ccccc2)=c2[nH]c(c3ccccc23)=C(c2ccccc2)c2[nH]c1c1ccccc21)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide?
The InChIKey is HUNVRZGLEFXMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N5O2S/c66-68(67,65(40-25-9-3-10-26-40)41-27-11-4-12-28-41)60-58-45-32-16-14-30-43(45)51(62-58)37-50-42-29-13-15-31-44(42)54(61-50)52(38-21-5-1-6-22-38)55-46-33-17-18-34-47(46)56(63-55)53(39-23-7-2-8-24-39)57-48-35-19-20-36-49(48)59(60)64-57/h1-37,61-64H.
What are the key properties of N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide?
N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide has a molecular weight of 896.09 g/mol, XLogP of 10.57, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,11,20-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-2-sulfonamide is sourced from PubChem (CID 173089913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).