carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)

C39H46N4Y2-2 — CID 158315836

IUPACcarbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)
SMILESC.CC.CC.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2.c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2
InChIInChI=1S/2C16H12N2.2C2H6.CH4.2CH3.2Y/c2*1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)10-17-18-16;2*1-2;;;;;/h2*1-8,10H,9H2,(H,17,18);2*1-2H3;1H4;2*1H3;;/q;;;;;2*-1;;
InChIKeyZPFNFABXVYGGDT-UHFFFAOYSA-N
MW748.64 g/mol
LogP10.88
Rot. Bonds

About carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)

carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) (PubChem CID 158315836) has the molecular formula C39H46N4Y2-2 and a molecular weight of 748.64 g/mol. Its IUPAC name is carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium).

Molecular Properties

Compound Namecarbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)
PubChem CID158315836
Molecular FormulaC39H46N4Y2-2
Molecular Weight748.64 g/mol
Exact Mass748.19
IUPAC Namecarbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)
SMILESC.CC.CC.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2.c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2
InChIInChI=1S/2C16H12N2.2C2H6.CH4.2CH3.2Y/c2*1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)10-17-18-16;2*1-2;;;;;/h2*1-8,10H,9H2,(H,17,18);2*1-2H3;1H4;2*1H3;;/q;;;;;2*-1;;
InChIKeyZPFNFABXVYGGDT-UHFFFAOYSA-N
XLogP10.88
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)?
The IUPAC name of carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) (CID 158315836) is carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium).
What is the SMILES notation for carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)?
The canonical SMILES for carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) is C.CC.CC.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2.c1ccc2c(c1)Cc1ccccc1-c1[nH]ncc1-2.
What is the InChIKey of carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)?
The InChIKey is ZPFNFABXVYGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2.2C2H6.CH4.2CH3.2Y/c2*1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16-15(13)10-17-18-16;2*1-2;;;;;/h2*1-8,10H,9H2,(H,17,18);2*1-2H3;1H4;2*1H3;;/q;;;;;2*-1;;.
What are the key properties of carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium)?
carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) has a molecular weight of 748.64 g/mol, XLogP of 10.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(3,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene);ethane;methane;bis(yttrium) is sourced from PubChem (CID 158315836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).