N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide

C54H40N10 — CID 138484666

IUPACN'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-c3ccc(C(C)/N=C(\N=C(/N)c4ccccn4)c4ccccn4)cc31)c1cc(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)ccc1-2
InChIInChI=1S/C54H40N10/c1-32-16-20-37-39-22-18-35(34(3)60-51(46-13-5-9-25-57-46)61-49(55)45-12-4-8-24-56-45)30-43(39)54(41(37)28-32)42-29-33(2)17-21-38(42)40-23-19-36(31-44(40)54)50-62-52(47-14-6-10-26-58-47)64-53(63-50)48-15-7-11-27-59-48/h4-31,34H,1-3H3,(H2,55,60,61)
InChIKeyMGQVKDGAKFPZSK-UHFFFAOYSA-N
MW828.98 g/mol
LogP10.33
Rot. Bonds7

About N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide

N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide (PubChem CID 138484666) has the molecular formula C54H40N10 and a molecular weight of 828.98 g/mol. Its IUPAC name is N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide
PubChem CID138484666
Molecular FormulaC54H40N10
Molecular Weight828.98 g/mol
Exact Mass828.34
IUPAC NameN'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-c3ccc(C(C)/N=C(\N=C(/N)c4ccccn4)c4ccccn4)cc31)c1cc(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)ccc1-2
InChIInChI=1S/C54H40N10/c1-32-16-20-37-39-22-18-35(34(3)60-51(46-13-5-9-25-57-46)61-49(55)45-12-4-8-24-56-45)30-43(39)54(41(37)28-32)42-29-33(2)17-21-38(42)40-23-19-36(31-44(40)54)50-62-52(47-14-6-10-26-58-47)64-53(63-50)48-15-7-11-27-59-48/h4-31,34H,1-3H3,(H2,55,60,61)
InChIKeyMGQVKDGAKFPZSK-UHFFFAOYSA-N
XLogP10.33
TPSA140.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.98
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide with MolForge

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Related Compounds

2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine
CID 91340071
4-(4-methylphenyl)-6-(4-pyridin-2-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130260899
2-(4-methylphenyl)-4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261417
2-(7,9,9-trimethylfluoren-2-yl)pyridine
CID 140941467
2-[2'-[4,6-bis(6-methyl-2-pyridinyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2-yl]-4,6-bis(6-methyl-2-pyridinyl)-1,3,5-triazine
CID 58233388
2,4-diphenyl-6-(7-pyridin-2-ylspiro[fluorene-9,9'-xanthene]-2-yl)-1,3,5-triazine
CID 146549517
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2-naphthalen-1-yl-4-(9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine;2-(2-phenyl-9,9'-spirobi[fluorene]-2'-yl)-4,6-dipyridin-2-yl-1,3,5-triazine;2-phenyl-4-(9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine;2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 158877636
2-(5-methyl-2-pyridinyl)-4,6-dipyridin-2-yl-1,3,5-triazine
CID 58261693
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 58273818
2,4-dipyridin-4-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 130267940

Frequently Asked Questions

What is the IUPAC name of N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide (CID 138484666) is N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide is Cc1ccc2c(c1)C1(c3cc(C)ccc3-c3ccc(C(C)/N=C(\N=C(/N)c4ccccn4)c4ccccn4)cc31)c1cc(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)ccc1-2.
What is the InChIKey of N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide?
The InChIKey is MGQVKDGAKFPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N10/c1-32-16-20-37-39-22-18-35(34(3)60-51(46-13-5-9-25-57-46)61-49(55)45-12-4-8-24-56-45)30-43(39)54(41(37)28-32)42-29-33(2)17-21-38(42)40-23-19-36(31-44(40)54)50-62-52(47-14-6-10-26-58-47)64-53(63-50)48-15-7-11-27-59-48/h4-31,34H,1-3H3,(H2,55,60,61).
What are the key properties of N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide?
N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide has a molecular weight of 828.98 g/mol, XLogP of 10.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[1-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]ethyl]-C-pyridin-2-ylcarbonimidoyl]pyridine-2-carboximidamide is sourced from PubChem (CID 138484666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).