N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide

C43H34N4 — CID 145179748

IUPACN-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
SMILESC(=N/Cc1ccccc1)\c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)cc1.C/N=C(\N)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C30H21N.C13H13N3/c1-2-7-21(8-3-1)19-31-20-22-13-15-23(16-14-22)24-17-18-29-26-10-5-4-9-25(26)28-12-6-11-27(24)30(28)29;1-15-13(14)11-5-2-4-10(8-11)12-6-3-7-16-9-12/h1-18,20H,19H2;2-9H,1H3,(H2,14,15)/b31-20+;
InChIKeyKSQUEDORHSMXHM-CVHNRXSESA-N
MW606.77 g/mol
LogP9.86
Rot. Bonds6

About N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide

N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide (PubChem CID 145179748) has the molecular formula C43H34N4 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
PubChem CID145179748
Molecular FormulaC43H34N4
Molecular Weight606.77 g/mol
Exact Mass606.28
IUPAC NameN-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
SMILESC(=N/Cc1ccccc1)\c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)cc1.C/N=C(\N)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C30H21N.C13H13N3/c1-2-7-21(8-3-1)19-31-20-22-13-15-23(16-14-22)24-17-18-29-26-10-5-4-9-25(26)28-12-6-11-27(24)30(28)29;1-15-13(14)11-5-2-4-10(8-11)12-6-3-7-16-9-12/h1-18,20H,19H2;2-9H,1H3,(H2,14,15)/b31-20+;
InChIKeyKSQUEDORHSMXHM-CVHNRXSESA-N
XLogP9.86
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
CID 145179750
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264228
4-(4-fluoranthen-3-ylphenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264975
(Z)-3-benzylimino-1-[4-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]naphthalen-1-yl]-3-(3-pyridin-3-ylphenyl)prop-1-en-1-amine
CID 176834786
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
3-phenyl-N'-(pyridin-3-ylmethyldiazenyl)benzenecarboximidamide
CID 174087200
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264454
2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-[3-[5-[3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130271449
2-phenyl-4-(3-phenylphenyl)-6-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
CID 165168510
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide?
The IUPAC name of N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide (CID 145179748) is N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide.
What is the SMILES notation for N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide?
The canonical SMILES for N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide is C(=N/Cc1ccccc1)\c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)cc1.C/N=C(\N)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide?
The InChIKey is KSQUEDORHSMXHM-CVHNRXSESA-N. The full InChI is InChI=1S/C30H21N.C13H13N3/c1-2-7-21(8-3-1)19-31-20-22-13-15-23(16-14-22)24-17-18-29-26-10-5-4-9-25(26)28-12-6-11-27(24)30(28)29;1-15-13(14)11-5-2-4-10(8-11)12-6-3-7-16-9-12/h1-18,20H,19H2;2-9H,1H3,(H2,14,15)/b31-20+;.
What are the key properties of N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide?
N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide has a molecular weight of 606.77 g/mol, XLogP of 9.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide is sourced from PubChem (CID 145179748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).