N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine

C39H32N2 — CID 57317461

IUPACN-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine
SMILESCC(/N=c1\cccccc1NC(C)c1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C39H32N2/c1-26(34-18-10-16-32-22-28-12-6-8-14-30(28)24-36(32)34)40-38-20-4-3-5-21-39(38)41-27(2)35-19-11-17-33-23-29-13-7-9-15-31(29)25-37(33)35/h3-27H,1-2H3,(H,40,41)
InChIKeyONHALTXDEJRCTL-UHFFFAOYSA-N
MW528.70 g/mol
LogP10.13
Rot. Bonds5

About N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine

N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine (PubChem CID 57317461) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine
PubChem CID57317461
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC NameN-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine
SMILESCC(/N=c1\cccccc1NC(C)c1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C39H32N2/c1-26(34-18-10-16-32-22-28-12-6-8-14-30(28)24-36(32)34)40-38-20-4-3-5-21-39(38)41-27(2)35-19-11-17-33-23-29-13-7-9-15-31(29)25-37(33)35/h3-27H,1-2H3,(H,40,41)
InChIKeyONHALTXDEJRCTL-UHFFFAOYSA-N
XLogP10.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(anthracen-9-ylmethylamino)butyl]-N-methylbutane-1,4-diamine
CID 24854518
N'-[4-[4-(pyren-1-ylmethylamino)butylamino]butyl]butane-1,4-diamine
CID 24854514
N'-[4-(pyren-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
CID 45262386
4-N-[4-(anthracen-9-ylmethylamino)butyl]cyclohexane-1,4-diamine;hydrochloride
CID 45265604
N,N'-bis(naphthalen-1-ylmethyl)dodecane-1,12-diamine
CID 364093
N'-[4-(anthracen-9-ylmethylamino)butyl]-N-ethylbutane-1,4-diamine
CID 24854444
N-(naphthalen-1-ylmethyl)-1-[4-[(naphthalen-1-ylmethylamino)methyl]phenyl]methanamine
CID 44458622
N'-(2-naphthylmethyl)-N-[3-(2-naphthylmethylamino)propyl]butane-1,4-diamine
CID 391186
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
CID 11388157
N'-(anthracen-9-ylmethyl)-N-[4-(anthracen-9-ylmethylamino)butyl]butane-1,4-diamine
CID 11388158
N'-(pyren-1-ylmethyl)butane-1,4-diamine
CID 14762971
N,N'-bis[3-[bis(naphthalen-2-ylmethyl)amino]propyl]butane-1,4-diamine
CID 44412452

Frequently Asked Questions

What is the IUPAC name of N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine (CID 57317461) is N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine is CC(/N=c1\cccccc1NC(C)c1cccc2cc3ccccc3cc12)c1cccc2cc3ccccc3cc12.
What is the InChIKey of N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine?
The InChIKey is ONHALTXDEJRCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2/c1-26(34-18-10-16-32-22-28-12-6-8-14-30(28)24-36(32)34)40-38-20-4-3-5-21-39(38)41-27(2)35-19-11-17-33-23-29-13-7-9-15-31(29)25-37(33)35/h3-27H,1-2H3,(H,40,41).
What are the key properties of N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine?
N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine has a molecular weight of 528.70 g/mol, XLogP of 10.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 57317461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).