N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide

C41H35N3 — CID 163720978

IUPACN'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccccc1)c1ccc2ccc3cc4c(cc3c2c1)C(C)(C)C(C)(C)c1ccccc1-4)c1ccccc1
InChIInChI=1S/C41H35N3/c1-40(2)36-18-12-11-17-32(36)35-23-30-21-19-28-20-22-31(24-33(28)34(30)25-37(35)41(40,3)4)39(43-26-27-13-7-5-8-14-27)44-38(42)29-15-9-6-10-16-29/h5-26,42H,1-4H3/b42-38+,43-26+,44-39+
InChIKeyDJPHTNIXWLSEOK-WYKNLLTOSA-N
MW569.75 g/mol
LogP10.12
Rot. Bonds3

About N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide

N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide (PubChem CID 163720978) has the molecular formula C41H35N3 and a molecular weight of 569.75 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
PubChem CID163720978
Molecular FormulaC41H35N3
Molecular Weight569.75 g/mol
Exact Mass569.28
IUPAC NameN'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccccc1)c1ccc2ccc3cc4c(cc3c2c1)C(C)(C)C(C)(C)c1ccccc1-4)c1ccccc1
InChIInChI=1S/C41H35N3/c1-40(2)36-18-12-11-17-32(36)35-23-30-21-19-28-20-22-31(24-33(28)34(30)25-37(35)41(40,3)4)39(43-26-27-13-7-5-8-14-27)44-38(42)29-15-9-6-10-16-29/h5-26,42H,1-4H3/b42-38+,43-26+,44-39+
InChIKeyDJPHTNIXWLSEOK-WYKNLLTOSA-N
XLogP10.12
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 510.12
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide
CID 156624019
N-benzylidene-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-N'-[(E)-1-phenanthren-2-ylprop-1-enyl]benzenecarboximidamide
CID 146494860
N-benzylidene-3-phenyl-N'-[4-[4-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]benzenecarboximidoyl]benzenecarboximidamide
CID 162703569
N'-(benzenecarboximidoyl)-3-(14,14,15,15-tetramethyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16,18,20-nonaen-9-yl)-N-[(9,9,10,10-tetramethylphenanthren-2-yl)methylidene]benzenecarboximidamide;2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-(12,12,13,13-tetramethyl-11H-indeno[2,3-a]phenanthren-11-yl)phenyl]-1,3,5-triazine;10-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-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-nonaene
CID 163763631
N-[(benzylideneamino)-(3,5-diphenylphenyl)methylidene]-6-phenyldibenzofuran-4-carboximidamide
CID 176837504
3-[7-[3-[N-[(benzylideneamino)-phenylmethylidene]carbamimidoyl]phenyl]-9,9-dimethylxanthen-2-yl]-N'-(N-benzyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 130440050
N'-(benzenecarboximidoyl)-3-phenyl-N-[[6'-(N-phenylanilino)spiro[fluorene-9,10'-indeno[1,2-b]indole]-5'-yl]methylidene]benzenecarboximidamide
CID 166751347
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-[[1-(10,10,18,18,19,19,20,20-octamethyl-14-azahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1,3(11),4,6,8,12,15,17(21),22-nonaen-14-yl)ethylideneamino]-phenylmethylidene]-3,5-diphenylbenzenecarboximidamide
CID 126598785
4-(3-carbazol-9-ylcarbazol-9-yl)-N-[[(3,5-diphenylphenyl)methylideneamino]-phenylmethylidene]-3,5-diphenylbenzenecarboximidamide
CID 167401485
N-[(benzylideneamino)-phenylmethylidene]-7',15'-ditert-butyl-5-(2-methylbutan-2-yl)spiro[fluorene-9,3'-tetracyclo[10.4.0.02,16.05,10]hexadeca-5(10),6,8,12,14-pentaene]-2-carboximidamide
CID 168909010

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide (CID 163720978) is N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide is [H]/N=C(/N=C(/N=C/c1ccccc1)c1ccc2ccc3cc4c(cc3c2c1)C(C)(C)C(C)(C)c1ccccc1-4)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide?
The InChIKey is DJPHTNIXWLSEOK-WYKNLLTOSA-N. The full InChI is InChI=1S/C41H35N3/c1-40(2)36-18-12-11-17-32(36)35-23-30-21-19-28-20-22-31(24-33(28)34(30)25-37(35)41(40,3)4)39(43-26-27-13-7-5-8-14-27)44-38(42)29-15-9-6-10-16-29/h5-26,42H,1-4H3/b42-38+,43-26+,44-39+.
What are the key properties of N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide?
N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide has a molecular weight of 569.75 g/mol, XLogP of 10.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide is sourced from PubChem (CID 163720978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).