N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]

C63H51N3 — CID 144953469

IUPACN'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]
SMILESC=N/C(=N\C(=N\Cc1ccccc1)C1=CC=CCC1)c1cccc2c1Cc1ccc(C)cc1-2.Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C33H24.C30H27N3/c1-21-11-3-4-12-23(21)27-20-28-26-15-7-10-18-31(26)33(32(28)19-22(27)2)29-16-8-5-13-24(29)25-14-6-9-17-30(25)33;1-21-16-17-24-19-28-25(27(24)18-21)14-9-15-26(28)30(31-2)33-29(23-12-7-4-8-13-23)32-20-22-10-5-3-6-11-22/h3-20H,1-2H3;3-7,9-12,14-18H,2,8,13,19-20H2,1H3/b;32-29+,33-30-
InChIKeyOTMLHTNFOVJRAS-PLPRSLBDSA-N
MW850.12 g/mol
LogP15.20
Rot. Bonds5

About N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]

N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene] (PubChem CID 144953469) has the molecular formula C63H51N3 and a molecular weight of 850.12 g/mol. Its IUPAC name is N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound NameN'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]
PubChem CID144953469
Molecular FormulaC63H51N3
Molecular Weight850.12 g/mol
Exact Mass849.41
IUPAC NameN'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]
SMILESC=N/C(=N\C(=N\Cc1ccccc1)C1=CC=CCC1)c1cccc2c1Cc1ccc(C)cc1-2.Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C33H24.C30H27N3/c1-21-11-3-4-12-23(21)27-20-28-26-15-7-10-18-31(26)33(32(28)19-22(27)2)29-16-8-5-13-24(29)25-14-6-9-17-30(25)33;1-21-16-17-24-19-28-25(27(24)18-21)14-9-15-26(28)30(31-2)33-29(23-12-7-4-8-13-23)32-20-22-10-5-3-6-11-22/h3-20H,1-2H3;3-7,9-12,14-18H,2,8,13,19-20H2,1H3/b;32-29+,33-30-
InChIKeyOTMLHTNFOVJRAS-PLPRSLBDSA-N
XLogP15.20
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.12
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[C-cyclohexa-1,5-dien-1-yl-N-[(6-methyl-9H-fluoren-1-yl)methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 144953404
N'-benzyl-N-methylidene-2'-prop-1-en-2-ylspiro[5,6-dihydrofluorene-9,9'-fluorene]-2-carboximidamide
CID 166990759
CID 145291891
CID 145291891
4,5-dimethyl-9H-fluorene;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];3,6-dimethyl-9,9'-spirobi[fluorene];ethane
CID 161481336
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
2,7-dimethyl-9,9-diphenylfluorene;3,6-dimethyl-9H-fluorene;2',7'-dimethyl-9,9'-spirobi[fluorene]
CID 157309373
ethane;5-(8-ethyl-9H-fluoren-3-yl)-11,11-diphenylindeno[1,2-b]carbazole;prop-1-en-2-ylbenzene;1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 144953458
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
(1Z,3Z,7Z)-11,12-dimethylidenecyclododeca-1,3,7-triene;N'-[1-(3,5-dimethylphenyl)ethyl]-N-[1-(3,5-dimethylphenyl)ethylidene]cyclohexa-1,3-diene-1-carboximidamide;ethane;tris(1-methyl-2-(2-methylphenyl)benzene)
CID 145348356
N'-[N-[[7'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]methyl]-C-(4-phenylphenyl)carbonimidoyl]-N-methylidene-4-phenylbenzenecarboximidamide
CID 139376532
1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene
CID 144810214

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]?
The IUPAC name of N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene] (CID 144953469) is N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene] is C=N/C(=N\C(=N\Cc1ccccc1)C1=CC=CCC1)c1cccc2c1Cc1ccc(C)cc1-2.Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]?
The InChIKey is OTMLHTNFOVJRAS-PLPRSLBDSA-N. The full InChI is InChI=1S/C33H24.C30H27N3/c1-21-11-3-4-12-23(21)27-20-28-26-15-7-10-18-31(26)33(32(28)19-22(27)2)29-16-8-5-13-24(29)25-14-6-9-17-30(25)33;1-21-16-17-24-19-28-25(27(24)18-21)14-9-15-26(28)30(31-2)33-29(23-12-7-4-8-13-23)32-20-22-10-5-3-6-11-22/h3-20H,1-2H3;3-7,9-12,14-18H,2,8,13,19-20H2,1H3/b;32-29+,33-30-.
What are the key properties of N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]?
N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene] has a molecular weight of 850.12 g/mol, XLogP of 15.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 144953469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).