carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium

C44H32N9O2Y+ — CID 161078770

About carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium

carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium (PubChem CID 161078770) has the molecular formula C44H32N9O2Y+ and a molecular weight of 807.71 g/mol. Its IUPAC name is carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium.

Molecular Properties

• Compound Name: carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium
• PubChem CID: 161078770
• Molecular Formula: C44H32N9O2Y+
• Molecular Weight: 807.71 g/mol
• Exact Mass: 807.17
• IUPAC Name: carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium
• SMILES: CCNCc1ccccc1C(=O)O.[CH3-].[Y].c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15
• InChI: InChI=1S/C33H16N8.C10H13NO2.CH3.Y/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;1-2-11-7-8-5-3-4-6-9(8)10(12)13;;/h1-16H;3-6,11H,2,7H2,1H3,(H,12,13);1H3;/q+2;;-1
• InChIKey: FMFVCJAVOJVDSU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium?

The IUPAC name of carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium (CID 161078770) is carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium.

What is the SMILES notation for carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium?

The canonical SMILES for carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium is CCNCc1ccccc1C(=O)O.[CH3-].[Y].c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15.

What is the InChIKey of carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium?

The InChIKey is FMFVCJAVOJVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N8.C10H13NO2.CH3.Y/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;1-2-11-7-8-5-3-4-6-9(8)10(12)13;;/h1-16H;3-6,11H,2,7H2,1H3,(H,12,13);1H3;/q+2;;-1;.

What are the key properties of carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium?

carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium has a molecular weight of 807.71 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-(ethylaminomethyl)benzoic acid;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;yttrium is sourced from PubChem (CID 161078770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).