5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide

C54H38FN3 — CID 134259738

IUPAC5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide
SMILESN/C(=N\C(=N\Cc1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1)c1ccc2c(c1)-c1ccccc1C21c2ccccc2C=Cc2ccc(F)cc21
InChIInChI=1S/C54H38FN3/c55-45-29-27-40-26-25-39-18-7-9-23-48(39)54(51(40)34-45)49-24-10-8-22-46(49)47-33-43(28-30-50(47)54)52(56)58-53(44-21-12-20-42(32-44)38-16-5-2-6-17-38)57-35-36-13-11-19-41(31-36)37-14-3-1-4-15-37/h1-34H,35H2,(H2,56,57,58)
InChIKeyLKUXNNXKTCELKX-UHFFFAOYSA-N
MW747.92 g/mol
LogP12.36
Rot. Bonds6

About 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide

5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide (PubChem CID 134259738) has the molecular formula C54H38FN3 and a molecular weight of 747.92 g/mol. Its IUPAC name is 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide.

Molecular Properties

Compound Name5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide
PubChem CID134259738
Molecular FormulaC54H38FN3
Molecular Weight747.92 g/mol
Exact Mass747.30
IUPAC Name5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide
SMILESN/C(=N\C(=N\Cc1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1)c1ccc2c(c1)-c1ccccc1C21c2ccccc2C=Cc2ccc(F)cc21
InChIInChI=1S/C54H38FN3/c55-45-29-27-40-26-25-39-18-7-9-23-48(39)54(51(40)34-45)49-24-10-8-22-46(49)47-33-43(28-30-50(47)54)52(56)58-53(44-21-12-20-42(32-44)38-16-5-2-6-17-38)57-35-36-13-11-19-41(31-36)37-14-3-1-4-15-37/h1-34H,35H2,(H2,56,57,58)
InChIKeyLKUXNNXKTCELKX-UHFFFAOYSA-N
XLogP12.36
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide?
The IUPAC name of 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide (CID 134259738) is 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide.
What is the SMILES notation for 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide?
The canonical SMILES for 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide is N/C(=N\C(=N\Cc1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1)c1ccc2c(c1)-c1ccccc1C21c2ccccc2C=Cc2ccc(F)cc21.
What is the InChIKey of 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide?
The InChIKey is LKUXNNXKTCELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38FN3/c55-45-29-27-40-26-25-39-18-7-9-23-48(39)54(51(40)34-45)49-24-10-8-22-46(49)47-33-43(28-30-50(47)54)52(56)58-53(44-21-12-20-42(32-44)38-16-5-2-6-17-38)57-35-36-13-11-19-41(31-36)37-14-3-1-4-15-37/h1-34H,35H2,(H2,56,57,58).
What are the key properties of 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide?
5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide has a molecular weight of 747.92 g/mol, XLogP of 12.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide is sourced from PubChem (CID 134259738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).