carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)

C26H52N4OY2-2 — CID 160904490

IUPACcarbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)
SMILESCC.CC.CC.CN.CN.CO.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C15H14N2.3C2H6.2CH5N.CH4O.2CH3.2Y/c1-3-7-14-12(5-1)9-16-11-17(14)10-13-6-2-4-8-15(13)16;6*1-2;;;;/h1-8H,9-11H2;3*1-2H3;2*2H2,1H3;2H,1H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyBTJJQZWOVQRRRE-UHFFFAOYSA-N
MW614.54 g/mol
LogP5.72
Rot. Bonds

About carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)

carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) (PubChem CID 160904490) has the molecular formula C26H52N4OY2-2 and a molecular weight of 614.54 g/mol. Its IUPAC name is carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium).

Molecular Properties

Compound Namecarbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)
PubChem CID160904490
Molecular FormulaC26H52N4OY2-2
Molecular Weight614.54 g/mol
Exact Mass614.23
IUPAC Namecarbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)
SMILESCC.CC.CC.CN.CN.CO.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)CN1CN2Cc2ccccc21
InChIInChI=1S/C15H14N2.3C2H6.2CH5N.CH4O.2CH3.2Y/c1-3-7-14-12(5-1)9-16-11-17(14)10-13-6-2-4-8-15(13)16;6*1-2;;;;/h1-8H,9-11H2;3*1-2H3;2*2H2,1H3;2H,1H3;2*1H3;;/q;;;;;;;2*-1;;
InChIKeyBTJJQZWOVQRRRE-UHFFFAOYSA-N
XLogP5.72
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) with MolForge

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Related Compounds

4-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 143076291
20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene
CID 11373297
1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
CID 11088185
1,3-bis(2-methylphenyl)imidazolidine;ethane
CID 145329565
4,12-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 10917731
(3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol
CID 159636731
9,10-dihydroanthracene;methanamine
CID 123513741
4-phenyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carboximidamide
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2-(1,3-dihydroisoindol-2-yl)-6-fluoroaniline
CID 62205545
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CID 141294642
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CID 155741393
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CID 78935636

Frequently Asked Questions

What is the IUPAC name of carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)?
The IUPAC name of carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) (CID 160904490) is carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium).
What is the SMILES notation for carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)?
The canonical SMILES for carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) is CC.CC.CC.CN.CN.CO.[CH3-].[CH3-].[Y].[Y].c1ccc2c(c1)CN1CN2Cc2ccccc21.
What is the InChIKey of carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)?
The InChIKey is BTJJQZWOVQRRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2.3C2H6.2CH5N.CH4O.2CH3.2Y/c1-3-7-14-12(5-1)9-16-11-17(14)10-13-6-2-4-8-15(13)16;6*1-2;;;;/h1-8H,9-11H2;3*1-2H3;2*2H2,1H3;2H,1H3;2*1H3;;/q;;;;;;;2*-1;;.
What are the key properties of carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium)?
carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) has a molecular weight of 614.54 g/mol, XLogP of 5.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;ethane;methanamine;methanol;bis(yttrium) is sourced from PubChem (CID 160904490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).