N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide

C48H38N6 — CID 176869686

IUPACN-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(/C=N/C(=N/C(=N/[H])c4ccccc4)c4ccccc4)ccc2-3)c1)c1ccccc1Nc1ccncc1
InChIInChI=1S/C48H38N6/c1-48(2)42-28-32(31-52-47(34-14-7-4-8-15-34)54-46(50)33-12-5-3-6-13-33)20-22-39(42)40-23-21-36(30-43(40)48)35-16-11-17-37(29-35)45(49)41-18-9-10-19-44(41)53-38-24-26-51-27-25-38/h3-31,49-50H,1-2H3,(H,51,53)/b49-45-,50-46+,52-31+,54-47+
InChIKeyTWKNLMRKNRGWRH-WDHLIXAYSA-N
MW698.87 g/mol
LogP11.11
Rot. Bonds8

About N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide

N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide (PubChem CID 176869686) has the molecular formula C48H38N6 and a molecular weight of 698.87 g/mol. Its IUPAC name is N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
PubChem CID176869686
Molecular FormulaC48H38N6
Molecular Weight698.87 g/mol
Exact Mass698.32
IUPAC NameN-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(/C=N/C(=N/C(=N/[H])c4ccccc4)c4ccccc4)ccc2-3)c1)c1ccccc1Nc1ccncc1
InChIInChI=1S/C48H38N6/c1-48(2)42-28-32(31-52-47(34-14-7-4-8-15-34)54-46(50)33-12-5-3-6-13-33)20-22-39(42)40-23-21-36(30-43(40)48)35-16-11-17-37(29-35)45(49)41-18-9-10-19-44(41)53-38-24-26-51-27-25-38/h3-31,49-50H,1-2H3,(H,51,53)/b49-45-,50-46+,52-31+,54-47+
InChIKeyTWKNLMRKNRGWRH-WDHLIXAYSA-N
XLogP11.11
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
CID 154596856
N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine
CID 154596680
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N-phenylaniline
CID 154596550
3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 130440050
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline
CID 154596750
9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide
CID 163506399
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine
CID 152976135
N-[[[6-(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaen-8-yl)naphthalen-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 164724147
N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
CID 163720978
N-[[[6-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)naphthalen-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 164723928

Frequently Asked Questions

What is the IUPAC name of N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide (CID 176869686) is N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide is [H]/N=C(/c1cccc(-c2ccc3c(c2)C(C)(C)c2cc(/C=N/C(=N/C(=N/[H])c4ccccc4)c4ccccc4)ccc2-3)c1)c1ccccc1Nc1ccncc1.
What is the InChIKey of N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide?
The InChIKey is TWKNLMRKNRGWRH-WDHLIXAYSA-N. The full InChI is InChI=1S/C48H38N6/c1-48(2)42-28-32(31-52-47(34-14-7-4-8-15-34)54-46(50)33-12-5-3-6-13-33)20-22-39(42)40-23-21-36(30-43(40)48)35-16-11-17-37(29-35)45(49)41-18-9-10-19-44(41)53-38-24-26-51-27-25-38/h3-31,49-50H,1-2H3,(H,51,53)/b49-45-,50-46+,52-31+,54-47+.
What are the key properties of N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide?
N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide has a molecular weight of 698.87 g/mol, XLogP of 11.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 176869686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).