N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide

C45H33N3 — CID 174029502

IUPACN'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1
InChIInChI=1S/C45H33N3/c46-44(31-14-2-1-3-15-31)48-45(43-37-21-11-7-17-33(37)27-41-35-19-9-5-13-30(35)23-25-39(41)43)47-28-42-36-20-10-6-16-32(36)26-40-34-18-8-4-12-29(34)22-24-38(40)42/h1-27,45,47H,28H2,(H2,46,48)
InChIKeyFAGZRUMIVCFHSC-UHFFFAOYSA-N
MW615.78 g/mol
LogP10.80
Rot. Bonds6

About N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide

N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide (PubChem CID 174029502) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide
PubChem CID174029502
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC NameN'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1
InChIInChI=1S/C45H33N3/c46-44(31-14-2-1-3-15-31)48-45(43-37-21-11-7-17-33(37)27-41-35-19-9-5-13-30(35)23-25-39(41)43)47-28-42-36-20-10-6-16-32(36)26-40-34-18-8-4-12-29(34)22-24-38(40)42/h1-27,45,47H,28H2,(H2,46,48)
InChIKeyFAGZRUMIVCFHSC-UHFFFAOYSA-N
XLogP10.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 510.80
H-Bond Donors ≤ 52
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[(benzo[a]anthracen-7-ylmethylamino)-[2-(4-phenylphenyl)phenyl]methyl]-1-phenylmethanediamine
CID 167253046
10-ethylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 142255982
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
2-naphthalen-2-ylphenanthrene
CID 90738367
2-(anthracen-9-ylmethyl)guanidine;hydrochloride
CID 24749470
phenanthren-2-yl(phenyl)methanone
CID 131857195
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
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CID 121287323

Frequently Asked Questions

What is the IUPAC name of N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide (CID 174029502) is N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide is NC(=NC(NCc1c2ccccc2cc2c1ccc1ccccc12)c1c2ccccc2cc2c1ccc1ccccc12)c1ccccc1.
What is the InChIKey of N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide?
The InChIKey is FAGZRUMIVCFHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c46-44(31-14-2-1-3-15-31)48-45(43-37-21-11-7-17-33(37)27-41-35-19-9-5-13-30(35)23-25-39(41)43)47-28-42-36-20-10-6-16-32(36)26-40-34-18-8-4-12-29(34)22-24-38(40)42/h1-27,45,47H,28H2,(H2,46,48).
What are the key properties of N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide?
N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide has a molecular weight of 615.78 g/mol, XLogP of 10.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[benzo[a]anthracen-7-yl-(benzo[a]anthracen-7-ylmethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 174029502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).