2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione

About 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione

2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione (PubChem CID 135973982) has the molecular formula C41H25N9O2 and a molecular weight of 675.71 g/mol. Its IUPAC name is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name	2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione
PubChem CID	135973982
Molecular Formula	C41H25N9O2
Molecular Weight	675.71 g/mol
Exact Mass	675.21
IUPAC Name	2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione
SMILES	O=C1c2ccccc2C(=O)N1Cc1cccc2c3[nH]c(c12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=N3
InChI	InChI=1S/C41H25N9O2/c51-40-28-17-7-8-18-29(28)41(52)50(40)20-21-10-9-19-30-31(21)39-48-37-27-16-6-5-15-26(27)35(46-37)44-33-23-12-2-1-11-22(23)32(42-33)43-34-24-13-3-4-14-25(24)36(45-34)47-38(30)49-39/h1-19H,20H2,(H4,42,43,44,45,46,47,48,49)
InChIKey	QGHUTJKAYIUIIE-UHFFFAOYSA-N
XLogP	6.53
TPSA	149.98 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione?

The IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione (CID 135973982) is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc2c3[nH]c(c12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=N3.

What is the InChIKey of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione?

The InChIKey is QGHUTJKAYIUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N9O2/c51-40-28-17-7-8-18-29(28)41(52)50(40)20-21-10-9-19-30-31(21)39-48-37-27-16-6-5-15-26(27)35(46-37)44-33-23-12-2-1-11-22(23)32(42-33)43-34-24-13-3-4-14-25(24)36(45-34)47-38(30)49-39/h1-19H,20H2,(H4,42,43,44,45,46,47,48,49).

What are the key properties of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione?

2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione has a molecular weight of 675.71 g/mol, XLogP of 6.53, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[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-octadecaen-5-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 135973982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).