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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde

About 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde

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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde (PubChem CID 136617937) has the molecular formula C34H20N8O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde.

Molecular Properties

Compound Name	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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde
PubChem CID	136617937
Molecular Formula	C34H20N8O2
Molecular Weight	572.59 g/mol
Exact Mass	572.17
IUPAC Name	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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde
SMILES	O=Cc1ccc2c3[nH]c(c2c1C=O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3
InChI	InChI=1S/C34H20N8O2/c43-15-17-13-14-24-26(25(17)16-44)34-41-32-23-12-6-5-11-22(23)30(39-32)37-28-19-8-2-1-7-18(19)27(35-28)36-29-20-9-3-4-10-21(20)31(38-29)40-33(24)42-34/h1-16H,(H4,35,36,37,38,39,40,41,42)
InChIKey	IEQVNPHKKYJYLS-UHFFFAOYSA-N
XLogP	5.36
TPSA	146.74 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde?

The IUPAC name of 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde (CID 136617937) is 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde.

What is the SMILES notation for 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde?

The canonical SMILES for 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde is O=Cc1ccc2c3[nH]c(c2c1C=O)=Nc1[nH]c(c2ccccc12)N=c1[nH]c(c2ccccc12)=Nc1[nH]c(c2ccccc12)N=3.

What is the InChIKey of 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde?

The InChIKey is IEQVNPHKKYJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N8O2/c43-15-17-13-14-24-26(25(17)16-44)34-41-32-23-12-6-5-11-22(23)30(39-32)37-28-19-8-2-1-7-18(19)27(35-28)36-29-20-9-3-4-10-21(20)31(38-29)40-33(24)42-34/h1-16H,(H4,35,36,37,38,39,40,41,42).

What are the key properties of 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde?

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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde has a molecular weight of 572.59 g/mol, XLogP of 5.36, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5,6-dicarbaldehyde is sourced from PubChem (CID 136617937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).