N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide

C62H52N4 — CID 145277063

IUPACN-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide
SMILES[H]/N=C(\N=C(/N=C/C1=CC=CCC=C1)c1ccccc1)c1ccc2c(c1)-c1cc(-c3cc(-c4ccc(/C(C)=C/C=C\C=C)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)ccc1C2(C)CC
InChIInChI=1S/C62H52N4/c1-5-7-11-18-43(3)45-24-26-46(27-25-45)52-37-53(47-28-30-48(31-29-47)59-23-16-17-36-64-59)39-54(38-52)50-32-34-57-55(40-50)56-41-51(33-35-58(56)62(57,4)6-2)60(63)66-61(49-21-14-10-15-22-49)65-42-44-19-12-8-9-13-20-44/h5,7-8,10-42,63H,1,6,9H2,2-4H3/b11-7-,43-18+,63-60-,65-42+,66-61-
InChIKeyFMFZYOGJLOCXAE-SJLQLJSDSA-N
MW853.13 g/mol
LogP15.88
Rot. Bonds11

About N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide

N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide (PubChem CID 145277063) has the molecular formula C62H52N4 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide.

Molecular Properties

Compound NameN-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide
PubChem CID145277063
Molecular FormulaC62H52N4
Molecular Weight853.13 g/mol
Exact Mass852.42
IUPAC NameN-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide
SMILES[H]/N=C(\N=C(/N=C/C1=CC=CCC=C1)c1ccccc1)c1ccc2c(c1)-c1cc(-c3cc(-c4ccc(/C(C)=C/C=C\C=C)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)ccc1C2(C)CC
InChIInChI=1S/C62H52N4/c1-5-7-11-18-43(3)45-24-26-46(27-25-45)52-37-53(47-28-30-48(31-29-47)59-23-16-17-36-64-59)39-54(38-52)50-32-34-57-55(40-50)56-41-51(33-35-58(56)62(57,4)6-2)60(63)66-61(49-21-14-10-15-22-49)65-42-44-19-12-8-9-13-20-44/h5,7-8,10-42,63H,1,6,9H2,2-4H3/b11-7-,43-18+,63-60-,65-42+,66-61-
InChIKeyFMFZYOGJLOCXAE-SJLQLJSDSA-N
XLogP15.88
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 176869686
10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]
CID 138633412
2-(1-bicyclo[4.1.0]hepta-2,4,6-trienyl)-4-[4-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]phenyl]pyridine;(3Z)-6-methylhepta-1,3,5-triene
CID 145156188
2-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292703
N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
CID 163720978
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995778
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]pyridine
CID 153423472
N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
CID 170248532
(2Z,4E)-5-[3-[(3Z,5Z)-3-dibenzofuran-4-yl-7-methylidene-2H-1-benzoxonin-11-yl]-5-pyridin-2-ylphenyl]hexa-2,4-dien-1-imine
CID 144884145
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 142504737
3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 130440050

Frequently Asked Questions

What is the IUPAC name of N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide?
The IUPAC name of N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide (CID 145277063) is N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide.
What is the SMILES notation for N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide?
The canonical SMILES for N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide is [H]/N=C(\N=C(/N=C/C1=CC=CCC=C1)c1ccccc1)c1ccc2c(c1)-c1cc(-c3cc(-c4ccc(/C(C)=C/C=C\C=C)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)ccc1C2(C)CC.
What is the InChIKey of N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide?
The InChIKey is FMFZYOGJLOCXAE-SJLQLJSDSA-N. The full InChI is InChI=1S/C62H52N4/c1-5-7-11-18-43(3)45-24-26-46(27-25-45)52-37-53(47-28-30-48(31-29-47)59-23-16-17-36-64-59)39-54(38-52)50-32-34-57-55(40-50)56-41-51(33-35-58(56)62(57,4)6-2)60(63)66-61(49-21-14-10-15-22-49)65-42-44-19-12-8-9-13-20-44/h5,7-8,10-42,63H,1,6,9H2,2-4H3/b11-7-,43-18+,63-60-,65-42+,66-61-.
What are the key properties of N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide?
N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide has a molecular weight of 853.13 g/mol, XLogP of 15.88, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(cyclohepta-1,3,6-trien-1-ylmethylideneamino)-phenylmethylidene]-9-ethyl-6-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-9-methylfluorene-3-carboximidamide is sourced from PubChem (CID 145277063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).