N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide

C44H30N4O — CID 145327062

IUPACN'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2cccc3oc4ccccc4c4cc(-c5ccccc5)cc1c4c32)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C44H30N4O/c45-43(32-17-8-3-9-18-32)46-44(33-25-23-31(24-26-33)29-13-4-1-5-14-29)47-48-37-20-12-22-40-42(37)41-36(35-19-10-11-21-39(35)49-40)27-34(28-38(41)48)30-15-6-2-7-16-30/h1-28H,(H2,45,46,47)
InChIKeyICVJNWOJXOXHDD-UHFFFAOYSA-N
MW630.75 g/mol
LogP11.04
Rot. Bonds5

About N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide

N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide (PubChem CID 145327062) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide
PubChem CID145327062
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC NameN'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2cccc3oc4ccccc4c4cc(-c5ccccc5)cc1c4c32)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C44H30N4O/c45-43(32-17-8-3-9-18-32)46-44(33-25-23-31(24-26-33)29-13-4-1-5-14-29)47-48-37-20-12-22-40-42(37)41-36(35-19-10-11-21-39(35)49-40)27-34(28-38(41)48)30-15-6-2-7-16-30/h1-28H,(H2,45,46,47)
InChIKeyICVJNWOJXOXHDD-UHFFFAOYSA-N
XLogP11.04
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide with MolForge

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Related Compounds

N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide
CID 129229532
N-[phenyl-[[2-phenyl-3-(9-phenylcarbazol-3-yl)carbazol-9-yl]amino]methylidene]benzenecarboximidamide
CID 144925903
N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
CID 144876662
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
8-(3-carbazol-9-yldibenzofuran-1-yl)-N'-(4-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide;toluene
CID 156643264
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
dibenzofuran-2-yl-(3-phenylphenyl)methanimine
CID 167230437
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide
CID 145258710
N-[(E)-3-dibenzofuran-3-yl-1-phenylprop-2-enylidene]-3,5-diphenyl-4-(3-phenylcarbazol-9-yl)benzenecarboximidamide
CID 167403647

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide (CID 145327062) is N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide is [H]/N=C(/N=C(/Nn1c2cccc3oc4ccccc4c4cc(-c5ccccc5)cc1c4c32)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide?
The InChIKey is ICVJNWOJXOXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c45-43(32-17-8-3-9-18-32)46-44(33-25-23-31(24-26-33)29-13-4-1-5-14-29)47-48-37-20-12-22-40-42(37)41-36(35-19-10-11-21-39(35)49-40)27-34(28-38(41)48)30-15-6-2-7-16-30/h1-28H,(H2,45,46,47).
What are the key properties of N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide?
N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide has a molecular weight of 630.75 g/mol, XLogP of 11.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide is sourced from PubChem (CID 145327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).