N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide

C45H31N3 — CID 146551315

IUPACN'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C45H31N3/c46-43(48-44(47)34-26-32(29-13-3-1-4-14-29)25-33(27-34)30-15-5-2-6-16-30)31-23-24-38-37-19-9-12-22-41(37)45(42(38)28-31)39-20-10-7-17-35(39)36-18-8-11-21-40(36)45/h1-28H,(H3,46,47,48)
InChIKeyMJIFYKJKECIRPX-UHFFFAOYSA-N
MW613.76 g/mol
LogP10.09
Rot. Bonds4

About N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide

N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide (PubChem CID 146551315) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide.

Molecular Properties

Compound NameN'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide
PubChem CID146551315
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC NameN'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide
SMILES[H]/N=C(/N=C(\N)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C45H31N3/c46-43(48-44(47)34-26-32(29-13-3-1-4-14-29)25-33(27-34)30-15-5-2-6-16-30)31-23-24-38-37-19-9-12-22-41(37)45(42(38)28-31)39-20-10-7-17-35(39)36-18-8-11-21-40(36)45/h1-28H,(H3,46,47,48)
InChIKeyMJIFYKJKECIRPX-UHFFFAOYSA-N
XLogP10.09
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 510.09
H-Bond Donors ≤ 52
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-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
CID 156530281
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
N-[(3,5-diphenylphenyl)-(methylamino)methylidene]-3,5-diphenylbenzenecarboximidamide
CID 137285198
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,4-diphenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,6-diphenyl-4-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine;2,6-diphenyl-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine
CID 161308623
N'-[(Z)-1-[4-(9,9-diphenylfluoren-1-yl)naphthalen-1-yl]-3-(3,5-diphenylphenyl)prop-1-enyl]benzenecarboximidamide
CID 176835261
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
4'-[3,5-bis[4-(3,5-diphenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 166563560
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide?
The IUPAC name of N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide (CID 146551315) is N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide.
What is the SMILES notation for N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide?
The canonical SMILES for N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide is [H]/N=C(/N=C(\N)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide?
The InChIKey is MJIFYKJKECIRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c46-43(48-44(47)34-26-32(29-13-3-1-4-14-29)25-33(27-34)30-15-5-2-6-16-30)31-23-24-38-37-19-9-12-22-41(37)45(42(38)28-31)39-20-10-7-17-35(39)36-18-8-11-21-40(36)45/h1-28H,(H3,46,47,48).
What are the key properties of N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide?
N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide has a molecular weight of 613.76 g/mol, XLogP of 10.09, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide is sourced from PubChem (CID 146551315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).